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Energy Levels (energy + level)
Kinds of Energy Levels Selected AbstractsTuning the Energy Level and Photophysical and Electroluminescent Properties of Heavy Metal Complexes by Controlling the Ligation of the Metal with the Carbon of the Carbazole Unit,ADVANCED FUNCTIONAL MATERIALS, Issue 4 2007L. Yang Abstract Four novel IrIII and PtII complexes with cyclometalated ligands bearing a carbazole framework are prepared and characterized by elemental analysis, NMR spectroscopy, and mass spectrometry. Single-crystal X-ray diffraction studies of complexes 1, 3, and 4 reveal that the 3- or 2-position C atom of the carbazole unit coordinates to the metal center. The difference in the ligation position results in significant shifts in the emission spectra with the changes in wavelength being 84,nm for the Ir complexes and 63,nm for the Pt complexes. The electrochemical behavior and photophysical properties of the complexes are investigated, and correlate well with the results of density functional theory (DFT) calculations. Electroluminescent devices with a configuration of ITO/NPB/CBP:dopant/BCP/AlQ3/LiF/Al can attain very high efficiencies. [source] Intrinsic Surface Dipoles Control the Energy Levels of Conjugated PolymersADVANCED FUNCTIONAL MATERIALS, Issue 24 2009Georg Heimel Abstract Conjugated polymers are an important class of materials for organic electronics applications. There, the relative alignment of the electronic energy levels at ubiquitous organic/(in)organic interfaces is known to crucially impact device performance. On the prototypical example of poly(3-hexylthiophene) and a fluorinated derivative, the energies of the ionization and affinity levels of , -conjugated polymers are revealed to critically depend on the orientation of the polymer backbones with respect to such interfaces. Based on extensive first-principles calculations, an intuitive electrostatic model is developed that quantitatively traces these observations back to intrinsic intramolecular surface dipoles arising from the , -electron system and intramolecular polar bonds. The results shed new light on the working principles of organic electronic devices and suggest novel strategies for materials design. [source] Effects of Dietary Protein and Energy Levels on Growth and Body Composition of Juvenile Flounder Paralichthys olivaceusJOURNAL OF THE WORLD AQUACULTURE SOCIETY, Issue 3 2000Sang-Min Lee A feeding trial of three protein levels (30, 40 and 50%) and two energy levels (300 and 400 kcal/100-g diet) factorial design with three replications was carried out to investigate the proper dietary protein and energy levels for the growth of juvenile flounder Paralichthys olivaceus. Weight gain of fish tended to improve with increasing dietary protein level. Weight gain of fish fed either the 40% or 50% protein diet with 300 kcal/100-g diet was significantly higher (P < 0.05) than with 400 kcal/100-g diet. The best weight gain was obtained from fish fed the 50% protein diet with 300 kcal/100-g diet. Feed efficiency tended to improve with increasing dietary protein level. However, dietary energy level had no significant effect on feed efficiency of fish fed the 30% or 50% protein diet, but that of fish fed the 40% protein diet with 300 kcal/100-g diet was significantly higher than with 400 kcal/100-g diet. Protein retention tended to increase as dietary protein level increased and energy level decreased. Lipid content of fish fed the diet containing 400 kcal/100-g diet was significantly higher than that of fish fed the diet containing 300 kcal/100-g diet at all protein levels. Fatty acid compositions such as linoleic acid, EPA (20:5n-3) and DHA (22:6n-3) offish were directly affected by dietary lipid (squid liver oil and/or soybean oil) used for energy source. Based on the above results, it can be concluded that the proper dietary protein and energy levels for the growth of juvenile flounder are 50% and 300 kcal/100-g diet, respectively. [source] ChemInform Abstract: An ab initio Potential Energy Surface and Vibrational Energy Levels of HXeBr.CHEMINFORM, Issue 38 2008Zheng Guo Huang Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a "Full Text" option. The original article is trackable via the "References" option. [source] CaF2 As a Quasilinear Molecule: The Vibrational,Rotational Energy Levels Predicted by ab initio Quantum Chemistry Approach.CHEMINFORM, Issue 52 2004Jacek Koput No abstract is available for this article. [source] Electronic Energy Levels in all- trans Long Linear Polyenes: The Case of the 3,20-Di(tert -butyl)-2,2,21,21-tetramethyl-all- trans -3,5,7,9,11,13,15,17,19-docosanonaen (ttbp9) Conforming to Kasha's RuleCHEMISTRY - A EUROPEAN JOURNAL, Issue 13 2005Javier Catalán Prof. Dr. Abstract The absorption, fluorescence and fluorescence excitation spectra for 3,20-di(tert -butyl)-2,2,21,21-tetramethyl-all- trans -3,5,7,9,11,13,15,17,19-docosanonaen (ttbP9) in dilute solutions of 2-methylbutane were recorded at temperatures over the range 120,280 K. The high photostability of this nonaene allows us to assert that it exhibits a single fluorescence and that this can be unequivocally assigned to emission from its 11Bu excited state, it being the first excited electronic state. Available photophysical data for this polyene and the wealth of information reported for shorter all- trans polyenes allow us to conclude that if the first excited electronic state for the chromophore possessed 21Ag symmetry, then the energy of such a state might have been so close to that of the 11Bu state that: 1) the radiationless internal conversion mechanism would preclude the observation of the emission from the 11Bu state reported in this work and 2) the 21Ag state reached through internal conversion would be vibrationally coupled to 11Bu and would facilitate the detection of the emission from 21Ag, which was not observed in any of the solvents used in this work. The spectroscopic and photochemical implications of these findings for other polyenes are discussed. [source] Characteristics of Photoexcitations and Interfacial Energy Levels of Regioregular Poly(3-hexythiophene-2,5-diyl) on Gold,CHEMPHYSCHEM, Issue 13 2007Youngku Sohn Dr. Abstract We have studied characteristics of photoexcitations and interfacial electronic structures of regioregular poly(3-hexlythiophene-2,5-diyl) (P3HT) on gold using two-photon photoemission (2PPE) spectroscopy. The vacuum level threshold is decreased by 1.3 eV from that of bare gold, attributable to interface dipole effects. The 2PPE spectral width narrows as the film thickness increases. We tentatively understand that this is due to destabilization of long-lived localized polaron, attributed to strong interchain interactions. On the basis of the analysis of the 2PPE distribution as a function of photon energy and laser power, the polaron level is located at 3.1 eV below the vacuum level. Using this value and a polaron level of 1.75 eV above the HOMO, we indirectly estimate an ionization potential of 4.85 eV for P3HT. An increase in two-photon photoemission yield with increasing photon energy is attributed to an enhanced electron-hole pair dissociation yield at higher photo-excitation levels. The decrease in power law slope with increasing film thickness is understood by Langevin recombination kinetics and saturation of photoexcitations [source] Breit,Pauli energy levels, transition probabilities and lifetimes for 3d5 levels in Fe iv of astrophysical interestMONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, Issue 2 2004Charlotte Froese Fischer ABSTRACT Energy levels, lifetimes and transition probabilities for transitions between computed levels of 3d5 of Fe iv are reported. The E2 and M1 transition probabilities are compared with earlier theoretical results, often only the values published by Garstang in 1958. From the available astronomical observations of optical emission lines arising from the same level, a few direct tests are now possible and they show consistency with the theoretical calculations. [source] Computer modelling of the optical properties of rare-earth doped metal fluoridesPHYSICA STATUS SOLIDI (C) - CURRENT TOPICS IN SOLID STATE PHYSICS, Issue 3 2007R. A. Jackson Abstract A computational approach to calculating the optical properties of doped metal fluoride materials is presented, and applied to rare earth doping in the BaY2F8 and LaF3 systems. Optimal locations for dopant ions are predicted, along with solution energies and charge compensation mechanisms. Energy levels for dopant ions are predicted using adapted crystal field calculations. The results of the predictions are compared with experimental data. (© 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] MOCVD of Hafnium Silicate Films Obtained from a Single-Source Precusor on Silicon and Germanium for Gate-Dielectric Applications,CHEMICAL VAPOR DEPOSITION, Issue 2-3 2007M. Lemberger Abstract In this work, hafnium silicate layers on Si and Ge wafers for gate dielectric application in metal,oxide,semiconductor devices are investigated. Films are deposited by metal,organic (MO)CVD using the single-source precursor Hf(acac)2(OSitBuMe2)2. This precursor exhibits good properties in terms of hydrolysis stability, volatility, and deposition. However, precursor decomposition is affected by surface conditions. Films deposited on Si wafers reveal high C contamination (up to 20,at,%) and low Si content (up to 20,at,%). In contrast, for film deposition on Ge wafers, no C contamination can be detected and Si incorporation is delayed until after about 15,nm HfO2 dielectric growth. Post-deposition rapid thermal annealing in an O2 atmosphere causes crystallization of deposited films, Si and Ge redistribution in the dielectric, respectively, and interfacial layer growth. However, oxygen annealing was also found to reduce effective oxide thickness (EOT) significantly compared to as-deposited films, which is attributed to crystallization effects. However, scaling of EOT is limited by that interfacial layer growth. Leakage currents are mainly caused by trap-related conduction mechanisms. Energy levels of involved traps decrease with increasing crystallization and/or Hf content, and values of 0.5,eV and 1,eV related to Hf and Si bonds, respectively, are obtained. [source] Symptom features of postpartum depression: are they distinct?,DEPRESSION AND ANXIETY, Issue 1 2008Ira H. Bernstein Ph.D. Abstract The clinical features of postpartum depression and depression occurring outside of the postpartum period have rarely been compared. The 16-item Quick Inventory of Depressive Symptomatology-Self-Report (QIDS-SR16) provides a means to assess core depressive symptoms. Item response theory and classical test theory analyses were conducted to examine differences between postpartum (n=95) and nonpostpartum (n=50) women using the QIDS-SR16. The two groups of females were matched on the basis of age. All met DSM-IV criteria for nonpsychotic major depressive disorder. Low energy level and restlessness/agitation were major characteristics of depression in both groups. The nonpostpartum group reported more sad mood, more suicidal ideation, and more reduced interest. In contrast, for postpartum depression sad mood was less prominent, while psychomotor symptoms (restlessness/agitation) and impaired concentration/decision-making were most prominent. These symptomatic differences between postpartum and other depressives suggest the need to include agitation/restlessness and impaired concentration/decision-making among screening questions for postpartum depression. Depression and Anxiety 0:1,7, 2006. Published 2006 Wiley-Liss, Inc. [source] Soil creep and convex-upward velocity profiles: theoretical and experimental investigation of disturbance-driven sediment transport on hillslopesEARTH SURFACE PROCESSES AND LANDFORMS, Issue 13 2004Joshua J. Roering Abstract The movement of unconsolidated materials near the Earth's surface is often driven by disturbances that occur at a range of spatial and temporal scales. The nature of these disturbances ranges from highly variable, such as tree turnover, to periodic and predictable, such as frost heave or creep. To explore the effect of probabilistic disturbances on surface processes, we formulated a granular creep model with analogy to rate process theory (RPT) used for chemical reactions. According to the theory, individual particles must be energized to a height greater than adjacent particles in order for grain dilation and transport to occur. The height of neighbouring particles (which is akin to activation energy in chemical reactions) varies with slope angle such that energy barriers get smaller in the downslope direction as slopes steepen. When slopes approach the friction-limited angle of repose, the height of energy barriers approaches zero and grains ,ow in the absence of disturbance. An exponential function is used to describe the probability distribution of particle excitation height although alternative distributions are possible. We tested model predictions of granular dynamics in an experimental sandpile. In the sandpile, acoustic energy serves as the disturbance agent such that grains dilate and shear in response. Particle velocities are controlled by the frequency of energy pulses that result in grain displacement. Using tracer particles, we observed a convex-upward velocity pro,le near the surface of the sandpile, consistent with predictions of our RPT-based velocity model. In addition, we depth-integrated the velocity model to predict how ,ux rates vary with inclination of the sandpile and observed non-linear ,ux,gradient curves consistent with model predictions. By varying the acoustic energy level in the experimental sandpile, we documented changes in the rate of grain movement; similar changes in modelled velocities were achieved by varying the exponent of the particle excitation probability distribution. The general agreement between observed and modelled granular behaviour in our simple laboratory sandpile supports the utility of RPT-based methods for modelling transport processes (e.g. soil creep, frost heave, and till deformation), thus enabling us to account for the probabilistic nature of disturbances that liberate sediment in natural landscapes. Copyright © 2004 John Wiley & Sons, Ltd. [source] High-Yield Synthesis and Electrochemical and Photovoltaic Properties of Indene-C70 BisadductADVANCED FUNCTIONAL MATERIALS, Issue 19 2010Youjun He Abstract [6, 6]-Phenyl-C61 -butyric acid methyl ester (PC60BM) is the widely used acceptor material in polymer solar cells (PSCs). Nevertheless, the low LUMO energy level and weak absorption in visible region are its two weak points. For enhancing the solar light harvest, the soluble C70 derivative PC70BM has been used as acceptor instead of PC60BM in high efficiency PSCs in recent years. But, the LUMO level of PC70BM is the same as that of PC60BM, which is too low for the PSCs based on the polymer donors with higher HOMO level, such as poly (3-hexylthiophene) (P3HT). Here, a new soluble C70 derivative, indene-C70 bisadduct (IC70BA), is synthesized with high yield of 58% by a one-pot reaction of indene and C70 at 180 °C for 72 h. The electrochemical properties and electronic energy levels of the fullerene derivatives are measured by cyclic voltammetry. The LUMO energy level of IC70BA is 0.19 eV higher than that of PC70BM. The PSC based on P3HT with IC70BA as acceptor shows a higher Voc of 0.84 V and higher power conversion efficiency (PCE) of 5.64%, while the PSC based on P3HT/PC60BM and P3HT/PC70BM displays Voc of 0.59 V and 0.58 V, and PCE of 3.55% and 3.96%, respectively, under the illumination of AM1.5G, 100 mW cm,2. The results indicate that IC70BA is an excellent acceptor for the P3HT-based PSCs and could be a promising new acceptor instead of PC70BM for the high performance PSCs based on narrow bandgap conjugated polymer donor. [source] Synthesis, Morphology, and Properties of Poly(3-hexylthiophene)- block -Poly(vinylphenyl oxadiazole) Donor,Acceptor Rod,Coil Block Copolymers and Their Memory Device ApplicationsADVANCED FUNCTIONAL MATERIALS, Issue 18 2010Yi-Kai Fang Abstract Novel donor,acceptor rod,coil diblock copolymers of regioregular poly(3-hexylthiophene) (P3HT)- block -poly(2-phenyl-5-(4-vinylphenyl)-1,3,4-oxadiaz-ole) (POXD) are successfully synthesized by the combination of a modified Grignard metathesis reaction (GRIM) and atom transfer radical polymerization (ATRP). The effects of the block ratios of the P3HT donor and POXD pendant acceptor blocks on the morphology, field effect transistor mobility, and memory device characteristics are explored. The TEM, SAXS, WAXS, and AFM results suggest that the coil block fraction significantly affects the chain packing of the P3HT block and depresses its crystallinity. The optical absorption spectra indicate that the intramolecular charge transfer between the main chain P3HT donor and the side chain POXD acceptor is relatively weak and the level of order of P3HT chains is reduced by the incorporation of the POXD acceptor. The field effect transistor (FET) hole mobility of the system exhibits a similar trend on the optical properties, which are also decreased with the reduced ordered P3HT crystallinity. The low-lying highest occupied molecular orbital (HOMO) energy level (,6.08 eV) of POXD is employed as charge trap for the electrical switching memory devices. P3HT- b -POXD exhibits a non-volatile bistable memory or insulator behavior depending on the P3HT/POXD block ratio and the resulting morphology. The ITO/P3HT44 - b - POXD18/Al memory device shows a non-volatile switching characteristic with negative differential resistance (NDR) effect due to the charge trapped POXD block. These experimental results provide the new strategies for the design of donor-acceptor rod-coil block copolymers for controlling morphology and physical properties as well as advanced memory device applications. [source] Air-Stable n-Type Organic Field-Effect Transistors Based on Carbonyl-Bridged Bithiazole DerivativesADVANCED FUNCTIONAL MATERIALS, Issue 6 2010Yutaka Ie Abstract An electronegative conjugated compound composed of a newly designed carbonyl-bridged bithiazole unit and trifluoroacetyl terminal groups is synthesized as a candidate for air-stable n-type organic field-effect transistor (OFET) materials. Cyclic voltammetry measurements reveal that carbonyl-bridging contributes both to lowering the lowest unoccupied molecular orbital energy level and to stabilizing the anionic species. X-ray crystallographic analysis of the compound shows a planar molecular geometry and a dense molecular packing, which is advantageous to electron transport. Through these appropriate electrochemical properties and structures for n-type semiconductor materials, OFET devices based on this compound show electron mobilities as high as 0.06,cm2 V,1 s,1 with on/off ratios of 106 and threshold voltages of 20,V under vacuum conditions. Furthermore, these devices show the same order of electron mobility under ambient conditions. [source] Conjugated Polymer Based on Polycyclic Aromatics for Bulk Heterojunction Organic Solar Cells: A Case Study of Quadrathienonaphthalene Polymers with 2% EfficiencyADVANCED FUNCTIONAL MATERIALS, Issue 4 2010Shengqiang Xiao Abstract Polycyclic aromatics offer great flexibility in tuning the energy levels and bandgaps of resulting conjugated polymers. These features have been exploited in the recent examples of benzo[2,1- b:3,4- b']dithiophene (BDT)-based polymers for bulk heterojunction (BHJ) photovoltaics (ACS Appl. Mater. Interfaces2009, 1, 1613). Taking one step further, a simple oxidative photocyclization is used here to convert the BDT with two pendent thiophene units into an enlarged planar polycyclic aromatic ring,quadrathienonaphthalene (QTN). The reduced steric hindrance and more planar structure promotes the intermolecular interaction of QTN- based polymers, leading to increased hole mobility in related polymers. As-synthesized homopolymer (HMPQTN) and donor,acceptor polymer (PQTN - BT) maintain a low highest occupied molecular orbital (HOMO) energy level, ascribable to the polycyclic aromatic (QTN) moiety, which leads to a good open-circuit voltage in BHJ devices of these polymers blended with PCBM ([6,6]-phenyl-C61 -butyric acid methyl ester; HMPQTN: 0.76,V, PQTN - BT: 0.72,V). The donor,acceptor polymer (PQTN - BT) has a smaller optical bandgap (1.6,eV) than that of HMPQTN (2.0,eV), which explains its current (5.69,mA,cm,2) being slightly higher than that of HMPQTN (5.02,mA,cm,2). Overall efficiencies over 2% are achieved for BHJ devices fabricated from either polymer with PCBM as the acceptor. [source] Thiophene,Benzothiadiazole Co-Oligomers: Synthesis, Optoelectronic Properties, Electrical Characterization, and Thin-Film PatterningADVANCED FUNCTIONAL MATERIALS, Issue 3 2010Manuela Melucci Abstract Newly synthesized thiophene (T) and benzothiadiazole (B) co-oligomers of different size, alternation motifs, and alkyl substitution types are reported. Combined spectroscopic data, electrochemical analysis, and theoretical calculations show that the insertion of a single electron-deficient B unit into the aromatic backbone strongly affects the LUMO energy level. The insertion of additional B units has only a minor effect on the electronic properties. Cast films of oligomers with two alternated B rings (B,T,B inner core) display crystalline order. Bottom-contact FETs based on films cast on bare SiO2 show hole-charge mobilities of 1,×,10,3,5,×,10,3,cm2 V,1s,1 and Ion/Ioff ratios of 105,106. Solution-cast films of cyclohexyl-substituted compounds are amorphous and do not show FET behavior. However, the lack of order observed in these films can be overcome by nanorubbing and unconventional wet lithography, which allow for fine control of structural order in thin deposits. [source] Variable Temperature Mobility Analysis of n-Channel, p-Channel, and Ambipolar Organic Field-Effect TransistorsADVANCED FUNCTIONAL MATERIALS, Issue 1 2010Joseph A. Letizia Abstract The temperature dependence of field-effect transistor (FET) mobility is analyzed for a series of n-channel, p-channel, and ambipolar organic semiconductor-based FETs selected for varied semiconductor structural and device characteristics. The materials (and dominant carrier type) studied are 5,5,,,-bis(perfluorophenacyl)-2,2,:5,,2,:5,,2,,,-quaterthiophene (1, n-channel), 5,5,,,-bis(perfluorohexyl carbonyl)-2,2,:5,,2,:5,,2,,,-quaterthiophene (2, n-channel), pentacene (3, p-channel); 5,5,,,-bis(hexylcarbonyl)-2,2,:5,,2,:5,,2,,,-quaterthiophene (4, ambipolar), 5,5,,,-bis-(phenacyl)-2,2,: 5,,2,:5,,2,,,-quaterthiophene (5, p-channel), 2,7-bis((5-perfluorophenacyl)thiophen-2-yl)-9,10-phenanthrenequinone (6, n-channel), and poly(N -(2-octyldodecyl)-2,2,-bithiophene-3,3,-dicarboximide) (7, n-channel). Fits of the effective field-effect mobility (µeff) data assuming a discrete trap energy within a multiple trapping and release (MTR) model reveal low activation energies (EAs) for high-mobility semiconductors 1,3 of 21, 22, and 30,meV, respectively. Higher EA values of 40,70,meV are exhibited by 4,7 -derived FETs having lower mobilities (µeff). Analysis of these data reveals little correlation between the conduction state energy level and EA, while there is an inverse relationship between EA and µeff. The first variable-temperature study of an ambipolar organic FET reveals that although n-channel behavior exhibits EA,=,27,meV, the p-channel regime exhibits significantly more trapping with EA,=,250,meV. Interestingly, calculated free carrier mobilities (µ0) are in the range of ,0.2,0.8,cm2,V,1 s,1 in this materials set, largely independent of µeff. This indicates that in the absence of charge traps, the inherent magnitude of carrier mobility is comparable for each of these materials. Finally, the effect of temperature on threshold voltage (VT) reveals two distinct trapping regimes, with the change in trapped charge exhibiting a striking correlation with room temperature µeff. The observation that EA is independent of conduction state energy, and that changes in trapped charge with temperature correlate with room temperature µeff, support the applicability of trap-limited mobility models such as a MTR mechanism to this materials set. [source] Discrete Bose-Einstein systems in a box with low adiabatic invariantFORTSCHRITTE DER PHYSIK/PROGRESS OF PHYSICS, Issue 4-5 2003V.I. Vlad The Bose-Einstein energy spectrum of an ideal quantum gas confined in a box is discrete and strongly dependent on the box geometry and temperature, for low product of the atomic mass number, Aat and the adiabatic invariant, TV2/3, i.e. on , = Aat TV2/3. Even within the approximation of non-interacting particles in the gas, the calculation of the thermodynamic properties of Bose-Einstein systems turns out to be a difficult mathematical problem. The present study compares the total number of particles, the total energy and the specific heat obtained by sums over the discrete states to the results of the approximate integrals (for defined values of ,) and shows the noticeable errors of the last ones at low adiabatic invariant (around condensation). Then, more rigorous and precise analytical approximations of sums are found in the case of finite number of atoms (correlated with the existence of a zero energy level) and the finite volume of the gas. The corrected thermodynamic functions depend on , (for fixed fugacity). The condensation temperature is corrected also in order to describe more accurately the discrete Bose-Einstein systems. Under these circumstances, the analysis of the specific heat leads to the conclusion that it shows no discontinuity, for the entire range of , values. [source] Synthesis and Processing of Monodisperse Oligo(fluorene- co -bithiophene)s into Oriented Films by Thermal and Solvent AnnealingADVANCED FUNCTIONAL MATERIALS, Issue 12 2009Lichang Zeng Abstract A series of oligo(fluorene- co -bithiophene)s, OF2Ts, have been synthesized and characterized to investigate the effects of oligomer length and pendant aliphatic structure on glassy-nematic mesomorphism. The OF2Ts comprising more than one repeat unit and their polymer analogue, PF2T, carrying 52 number-average repeat units, possess the highest occupied molecular orbital energy level at ,5.3,±,0.2,eV, but the anisotropic field-effect mobilities increase with the oligomer length. Spin coating from high-boiling chlorobenzene with and without subsequent exposure to saturated chlorobenzene vapor constitute solvent-vapor annealing and quasi-solvent annealing, respectively. Solvent-vapor annealing yields monodomain glassy-nematic films in which OF2Ts are aligned as well as with thermal annealing across a 2,cm diameter. Quasi-solvent annealing, however, amounts to kinetically trapping a lower orientational order than solvent-vapor or thermal annealing. While amenable to thermal annealing at elevated temperatures, PF2T shows no alignment at all following either strategy of solvent annealing. [source] Structure,Property Relationship of Pyridine-Containing Triphenyl Benzene Electron-Transport Materials for Highly Efficient Blue Phosphorescent OLEDsADVANCED FUNCTIONAL MATERIALS, Issue 8 2009Shi-Jian Su Abstract Three triphenyl benzene derivatives of 1,3,5-tri(m -pyrid-2-yl-phenyl)benzene (Tm2PyPB), 1,3,5-tri(m -pyrid-3-yl-phenyl)benzene (Tm3PyPB) and 1,3,5-tri(m -pyrid-4-yl-phenyl)benzene (Tm4PyPB), containing pyridine rings at the periphery, are developed as electron-transport and hole/exciton-blocking materials for iridium(III) bis(4,6-(di-fluorophenyl)pyridinato- N,C2,)picolinate (FIrpic)-based blue phosphorescent organic light-emitting devices. Their highest occupied molecular orbital and lowest unoccupied molecular orbital (LUMO) energy levels decrease as the nitrogen atom of the pyridine ring moves from position 2 to 3 and 4; this is supported by both experimental results and density functional theory calculations, and gives improved electron-injection and hole-blocking properties. They exhibit a high electron mobility of 10,4,10,3,cm2,V,1,s,1 and a high triplet energy level of 2.75,eV. Confinement of FIrpic triplet excitons is strongly dependent on the nitrogen atom position of the pyridine ring. The second exponential decay component in the transient photoluminescence decays of Firpic-doped films also decreases when the position of the nitrogen atom in the pyridine ring changes. Reduced driving voltages are obtained when the nitrogen atom position changes because of improved electron injection as a result of the reduced LUMO level, but a better carrier balance is achieved for the Tm3PyPB-based device. An external quantum efficiency (EQE) over 93% of maximum EQE was achieved for the Tm4PyPB-based device at an illumination-relevant luminance of 1000,cd,m,2, indicating reduced efficiency roll-off due to better confinement of FIrpic triplet excitons by Tm4PyPB in contrast to Tm2PyPB and Tm3PyPB. [source] Patient preferences for in-center intense hemodialysisHEMODIALYSIS INTERNATIONAL, Issue 3 2005Nirupama Ramkumar Abstract There is a lack of data on patient preferences for intense hemodialysis (IHD). In this study, we conducted a cross-sectional survey to identify patient preferences and patient-centered barriers for IHD. A questionnaire on preferences and anticipated barriers, anticipated benefits, and quality of life for three in-center IHD schedules (daytime 2 hr six times/week [DHD], nocturnal 8 hr three times/week [ND3], and nocturnal 8 hr six times/week [ND6]) was administered to 100 chronic hemodialysis patients. A majority of patients (68%) were willing to undergo DHD for symptomatic benefits or increase in survival. An increase in energy level (94%) and improvement in sleep (57%) were the most common potential benefits that would justify DHD, but only 19% would undergo DHD for an increase in survival of ,3 years. Only 20% and 7% would consider ND3 and ND6, respectively. The most common reported barriers were inadequate time for self (50%) and family (53%), followed by transportation difficulties (53%). Most patients would undergo DHD for symptomatic or survival benefits, but not ND3 or ND6. Disruption of personal time, however, is an important consideration. Success of DHD program would depend on arrangements for transportation to dialysis unit. [source] Solution-Processable Carbazole-Based Conjugated Dendritic Hosts for Power-Efficient Blue-Electrophosphorescent DevicesADVANCED MATERIALS, Issue 48 2009Junqiao Ding A novel class of hosts suitable for solution processing has been developed based on a conjugated dendritic scaffold. By increasing the dendron generation, the highest occupied molecular orbital (HOMO) energy level can be tuned to facilitate hole injection, while the triplet energy remains at a high level, sufficient to host high-energy-triplet emitters. A power-efficient blue-electrophosphorescent device based on H2 (see figure) is presented. [source] Theory of chemical bonds in metalloenzymes.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 4 2008Abstract A first principle investigation has been carried out for intermediate states of the catalytic cycle of a cytochrome P450. To elucidate the whole catalytic cycle of P450, the electronic and geometrical structures are investigated not only at each ground state but also at low-lying energy levels. Using the natural orbital analysis, the nature of chemical bonds and magnetic interactions are investigated. The ground state of the Compound 1 (cpd1) is calculated to be a doublet state, which is generated by the antiferromagnetic coupling between a triplet Fe(IV)O moiety and a doublet ligand radical. We found that an excited doublet state of the cpd1 is composed of a singlet Fe(IV)O and a doublet ligand radical. This excited state lies 20.8 kcal mol,1 above the ground spin state, which is a non-negligible energy level as compared with the activation energy barrier of ,E# = 26.6 kcal mol,1. The reaction path of the ground state of cpd1 is investigated on the basis of the model reaction: 3O(3p) + CH4. The computational results suggest that the reactions of P450 at the ground and excited states proceed through abstraction (3O-model) and insertion (1O-model) mechanisms, respectively. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008 [source] Pilot Test of an Attribution Retraining Intervention to Raise Walking Levels in Sedentary Older AdultsJOURNAL OF AMERICAN GERIATRICS SOCIETY, Issue 11 2007Catherine A. Sarkisian MD OBJECTIVES: To pilot test a new behavioral intervention to increase walking in sedentary older adults. DESIGN: Pre,post community-based pilot study. SETTING: Three senior centers in greater Los Angeles. PARTICIPANTS: Forty-six sedentary adults aged 65 and older. INTERVENTION: At four weekly 1-hour group sessions held at the senior centers, a trained health educator applied a theoretically grounded, standardized "attribution retraining" curriculum developed by a multidisciplinary team of investigators. Participants were taught that becoming sedentary is not inevitable with aging and that older adults should attribute being sedentary to modifiable attributes rather than to old age. A 1-hour exercise class including strength, endurance, and flexibility training followed each weekly attribution retraining session. MEASUREMENTS: Change from baseline in steps per week recorded using a digital pedometer was measured after 7 weeks. Age expectations (measured using the Expectations Regarding Aging-38 survey, a previously tested instrument on which higher scores indicate that the participant expects high functioning with aging and lower scores indicate that the participant expects physical and mental decline) and health-related quality of life were measured using in-person interviews. RESULTS: Mean steps per week increased from 24,749 to 30,707, a 24% increase,equivalent to 2.5 miles (2-sided t -test P=.002). Age expectation scores increased 30% (P<.001), and the changes in age expectations and steps per week correlated (correlation coefficient=0.39, P=.01). Participants experienced improved mental health,related quality of life (P=.049) and reported less difficulty with activities of daily living (P=.04). More than 50% of participants reported improvements in pain, energy level, and sleep quality. CONCLUSION: In this small pre,post community-based pilot study, a structured attribution retraining curriculum accompanied by a weekly exercise class was associated with increased walking levels and improved quality of life in sedentary older adults. Attribution retraining deserves further investigation as a potential means of increasing physical activity in sedentary older adults. [source] The use of endogenous nitrogen for microbial crude protein synthesis in the rumen of growing bullsJOURNAL OF ANIMAL PHYSIOLOGY AND NUTRITION, Issue 5 2000H. Kluth Summary The objective of this study was to quantify endogenous nitrogen (N) recycled for microbial protein synthesis in the rumen. Four growing bulls (Schwarzbuntes Milchrind; bodyweight: 240,310 kg) with duodenal T-shaped cannulas were fed diets containing four levels of crude protein content (200, 156, 102 and 63 g/kg dry matter, respectively). The diets were based on wheat, barley, tapioca meal, soybean extracted meal, dried beet pulp, meadow hay and straw. The diets had an energy level of 11.1, 10.9, 10.2 and 9.6 MJ metabolizable energy/kg dry matter. Faeces and urine were collected in four 7-day balance periods. Duodenal flow rate was estimated by TiO2, pelleted with grain, as a marker. The relationship between urine N excretion, the amount of microbial N reaching the duodenum, ruminal N balance and N retention were examined and the amount of endogenous N available for microbial protein synthesis without negative effects on the N retention was determined. It can be concluded that up to 16% of the microbial N supply could be covered by recycled endogenous N, but N retention should not be decreased by more than 1.5 residual standard deviations of maximal N retention. [source] Electrical characteristics of Al/polyindole Schottky barrier diodes.JOURNAL OF APPLIED POLYMER SCIENCE, Issue 5 2009Abstract In this study, the forward and reverse bias current,voltage (I,V), capacitance,voltage (C,V), and conductance,voltage (G/,,V) characteristics of Al/polyindole (Al/PIN) Schottky barrier diodes (SBDs) were studied over a wide temperature range of 140,400 K. Zero-bias barrier height ,B0(I,V), ideality factor (n), ac electrical conductivity (,ac), and activation energy (Ea), determined by using thermionic emission (TE) theory, were shown fairly large temperature dispersion especially at lower temperatures due to surface states and series resistance of Al/PIN SBD. I,V characteristics of the Al/PIN SBDs showed an almost rectification behavior, but the reverse bias saturation current (I0) and n were observed to be high. This high value of n has been attributed to the particular distribution of barrier heights due to barrier height inhomogeneities and interface states that present at the Al/PIN interface. The conductivity data obtained from G/,V measurements over a wide temperature range were fitted to the Arrhenius and Mott equations and observed linear behaviors for ,ac vs. 1/T and ln ,ac vs. 1/T1/4 graphs, respectively. The Mott parameters of T0 and K0 values were determined from the slope and intercept of the straight line as 3.8 × 107 and 1.08 × 107 Scm,1K1/2, respectively. Assuming a value of 6 × 1012 s,1 for ,0, the decay length ,,1 and the density states at the Fermi energy level, N(EF) are estimated to be 8.74 Å and 1.27 × 1020 eV,1cm,3, respectively. © 2009 Wiley Periodicals, Inc. J Appl Polym Sci, 2009 [source] The Effect of Induction Method on Defibrillation Threshold and Ventricular Fibrillation Cycle LengthJOURNAL OF CARDIOVASCULAR ELECTROPHYSIOLOGY, Issue 4 2006ENDRE ZIMA M.D. Introduction: Since no clinical data are available on the comparison of the "shock on T-wave" and "high frequency burst" ventricular fibrillation (VF) induction modes during defibrillation threshold (DFT) testing, we aimed to compare these two methods during implantable cardioverter defibrillator implantation. Methods: The DFT was determined with a step-down protocol using biphasic, anodal polarity (100%, 40%, 20% voltage control) shocks. Patients were randomized: VF was induced by 50 Hz burst in group B (n = 45) and T-wave shock in group T (n = 41). The DFT was defined as the lowest energy level that terminated VF; confirmed DFT (DFTc) was defined as the minimal energy level that consecutively terminated VF twice. Success rate of DFTc was calculated during an intraindividual test for the alternate induction method. Results: A total of 546 episodes of VF were induced: n = 278 (B) vs n = 268 (T). Incidence of VT during inductions was 9.9% (B) vs 2.7% (T), P < 0.05. Neither the DFT, 8.8 ± 4.0 J (B) vs 9.7 ± 4.2 J (T), nor the DFTc, 10.6 ± 5.1 J (B) vs 10.8 ± 4.2 J (T), proved to be significantly different. A significant correlation was found between VF cycle length (CL) and the concomitant DFT (r = 0.298, P < 0.05) in group T only. Subgroup analysis of patients under chronic class III antiarrhythmic treatment showed no increase of the DFT in either group and significantly lower incidence of VT induction in group T regardless of antiarrhythmic treatment. Conclusion: The DFT and the VFCL proved to be independent of the VF induction method. The T-wave shock was more unlikely to induce VT during DFT testing. These results suggest that both methods are reliable in DFT determination, though T-wave shock application is a more reliable method for DFT testing. [source] Development of a simple scoring tool in the primary care setting for prediction of recurrent falls in men and women aged 65 years and over living in the communityJOURNAL OF CLINICAL NURSING, Issue 7 2009Jean Woo Aim., We documented the number of falls and falls risk profile over two years to derive a falls risks prediction score. Background., Simple falls risk assessment tools not requiring equipment or trained personnel may be used as a first step in the primary care setting to identify older people at risk who may be referred for further falls risk assessment in special clinics. Design., Survey. Method., Men (n = 1941) and 1949 women aged 65 years and over living in the community were followed up for two years to document the number of falls. Information was collected regarding demography, socioeconomic status, medical history, functional limitations, lifestyle factors and psychosocial functioning. Measurements include body mass index, grip strength and stride length. Logistic regression was used to determine significant predictions of falls and to calculate predictive scores. Result., Twelve factors in men and nine factors in women were used to construct a risk score. The AUC of the receiver operating characteristic curve was >0·70 for both men and women and a cut off score of ,8 gave sensitivity and specificity values between 60,78%. The factors included chronic disease, drugs, functional limitation, lifestyle, education and psychosocial factors. When applied to future predictions, only low energy level and clumsiness in both hands in men and feeling downhearted in women, were significant factors. Conclusions., A risk assessment tool with a cut off score of ,8 developed from a two-year prospective study of falls may be used in the community setting as an initial first step for screening out those at low risk of falls. Relevance to clinical practice., A simple tool may be used in the community to screen out those at risk for falls, concentrating trained healthcare professionals' time on detailed falls assessment and intervention for those classified as being at risk. [source] Royal crown-shaped electride Li3 -N3 -Be containing two superatoms: New knowledge on aromaticityJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 8 2006Zhi-Ru Li Abstract The structure and aromaticity of a royal crown-shaped molecule Li3 -N3 -Be are studied at the CCSD(T)/aug-cc-pVDZ level. This molecule is a charge-separated system and can be denoted as Li32+N33,Be+. It is found that the Li32+ ring exhibits aromaticity mainly because the Li32+ ring can share the ,-electron with the N3,3 ring. The 4n+2 electron counter rule can be satisfied for the Li32+ subunit if the shared , valence electron of N33, subunit is also taken into account. This new knowledge on aromaticity of a ring from the interactions between subunits is revealed first time in this paper. Li3 -N3 -Be can be also regarded as a molecule containing two superatoms (Li3 and N3), which may be named as a "superomolecule." Li3 -N3 -Be is a new metal,nonmetal,metal type sandwich complex. The N33, trianion in the middle repulses the electron clouds of the two metal subunits (mainly to the Li3 superatom) to generate an excess electron, and thus Li3 -N3 -Be is also an electride. This phenomenon of the repulsion results in: (a) the HOMO energy level increased, (b) the electron cloud in HOMO distended, (c) the area of the negative NICS value extended, and (d) the VIE value lowered. So the superomolecule Li3 -N3 -Be is not only a new metal,nonmetal,metal type sandwich complex but also a new type electride, which comes from the interaction between the alkali superatom (Li3) and the nonmetal superatom (N3). © 2006 Wiley Periodicals, Inc. J Comput Chem 27: 986,993, 2006 [source] | ||||||||||||||||||||||||||||||||||||||||