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Crystal Surface (crystal + surface)
Selected AbstractsAutocatalytic Enantiomerisation at the Crystal Surface in Deracemisation of Scalemic ConglomeratesCHEMISTRY - A EUROPEAN JOURNAL, Issue 39 2009Shengwei Wei Dr. Abstract Deracemisation of racemic or scalemic conglomerates of intrinsically chiral compounds appears to be a promising method of chiral resolution. By combining the established methods of asymmetric synthesis and the physical process of crystal growth, we were able to achieve a complete deracemisation (with 100,%,ee) of an asymmetric Mannich product conglomerate,vigorously stirred in its saturated solution,from a starting enantiomeric excess value of 15.8,% in the presence of pyrrolidine (8,mol,%) as an achiral catalyst for the CC bond-forming reaction. Strong activation of this deracemisation process was observed on mild isothermal heating to only 40,°C, resulting in dramatic acceleration by a factor of about 20 with respect to the results obtained at room temperature. Despite the fact that the racemisation half-life time of the nearly enantiopure Mannich product (with 99,%,ee) in the homogenous solution at the reaction temperature is eight days, the deracemisation process took only hours in a small-scale experiment. This apparent paradox is explained by a proposed rapid enantiomerisation at the crystal/solution interface, which was corroborated by a 13C labelling experiment that confirmed the involvement of rapid enantiomerisation. Frequent monitoring of the solution-phase ee of the slowly racemising compound further revealed that the minor enantiomer dominated in solution, supporting an explanation based on a kinetic model. A generalisation of the process of "aymmetric autocatalysis" (resulting in automultiplication of chiral products in homogenous media) to encompass heterogeneous systems is also suggested. [source] Decorating Liquid Crystal Surfaces with Proteins for Real-Time Detection of Specific Protein,Protein BindingADVANCED FUNCTIONAL MATERIALS, Issue 22 2009Deny Hartono Abstract Here, a novel method of immobilizing proteins with well-defined orientation directly on liquid crystal surfaces that allow subsequent real-time imaging of specific protein,protein binding events on these surfaces is reported. Self-assembly of nitrilotriacetic acid terminated amphiphiles loaded with Ni2+ ions at aqueous-liquid crystal interface creates a surface capable of immobilizing histidine-tagged ubiquitin through complex formation between Ni2+ and histidine. When these surfaces containing immobilized histidine-tagged ubiquitin are exposed to anti-ubiquitin antibody, the spatial and temporal of specific protein,protein binding events trigger orientational transitions of liquid crystals. As a result, sharp liquid crystal optical switching from dark to bright can readily be observed under polarized lighting. The protein,protein binding can be observed within seconds and only requires nanogram quantities of proteins. This work demonstrates a simple strategy to immobilize proteins with well-defined orientation on liquid crystal surfaces for real-time and label-free detection of specific protein,protein binding events, which may find use in biomedical diagnostics. [source] Nanofacet Lithography: A New Bottom-Up Approach to Nanopatterning and Nanofabrication by Soft Replication of Spontaneously Faceted Crystal Surfaces,ADVANCED MATERIALS, Issue 10 2007R. Gabai The faceting of unstable crystal surfaces provides self-assembling templates for soft lithography, enabling the facile generation of a variety of periodic nanopatterned monolayers, nanowires, nanogrooves, nanogrids, and nanowaffles of Au and Si (the figure shows the replication of faceted sapphire to an elastomeric stamp, and then to a patterned self-assembled monolayer). [source] Formation and ageing of L-glutamic acid spherulitesCRYSTAL RESEARCH AND TECHNOLOGY, Issue 7 2010R. Beck Abstract Polycrystalline spherulites of L-glutamic acid have been crystallized by pH-shift precipitation from stirred aqueous solutions. The time dependent behaviour of the spherulites has been studied during the crystallization process and batch filtration tests have been performed. It has been shown that the FBRM mean chord length of the investigated spherulites decreases in the course of time. The fact that the size reduction progresses faster at higher temperature and the solubility of resuspended polycrystalline particles decreasing with time, implies an ageing mechanism to be responsible for the observed changes in the particle size. It has been shown that the surface area decreases with time, ruling out particle breakage as a possible explanation for the decrease in particle size. XRD and Raman studies of L-glutamic acid, however, show only marginal differences in the crystalline structure of particles obtained from different time stages. The ageing may occur due to several different mechanisms like phase transformation and Ostwald ripening. L-glutamic acid spherulites after 3 h exhibit a 3-fold higher value for the cake resistance as compared to particles after 0.5 h. However, particles obtained after 22 h exhibit an 8-fold lower cake resistance as compared to the initially obtained spherulites, The increase in the cake resistance is attributed to the appearance of small plate-like crystals and a change in the interaction between the crystal surface and the solution. (© 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Experimental and theoretical study of recovery mechanism of impurity effect by the addition of EDTACRYSTAL RESEARCH AND TECHNOLOGY, Issue 5 2007Y. Asakuma Abstract The impurity effect by trivalent metal ion such as Al3+, Fe3+ and Cr3+ during crystal growth of KDP is reasonably well documented. If a metal ion is adsorbed onto the crystal surface, it prevents the step propagation relevant to the crystal growth rate. However, this impurity adsorption mechanism is still not well understood. Recently, in our work on the addition of chelate agents, a recovery effect of the metal ion adsorption was discovered. However, its recovery mechanism is not clearly understood both theoretically and phenomenally. In this research, ethylene-diamine-tetra-acetic acid, EDTA, which is the most common chelate agent, was used as a recovery agent. The recovery mechanism was considered from the correlation of experimental data and the interfacial distribution model that we proposed in our former study. Furthermore, quantum calculation of EDTA metal complex can explain the relaxation of impurity adsorption by the addition of EDTA. (© 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Inhibition of hydroxyapatite dissolution by whole casein: the effects of pH, protein concentration, calcium, and ionic strengthEUROPEAN JOURNAL OF ORAL SCIENCES, Issue 5 2008Michele E. Barbour Formulating drinks with reduced erosive potential is one approach for reducing dental erosion. In this study, whole casein was added to citric acid solutions representative of soft drinks, and the hydroxyapatite dissolution rate was assessed. Adding 0.02% (w/v) casein to acid solutions significantly reduced the hydroxyapatite dissolution rate by 51 ± 4% at pH values of 2.80, 3.00, 3.20, 3.40, and 3.60, although the baseline dissolution rates of course varied as a function of pH. The protein concentration [0.002, 0.02, and 0.2% (w/v) casein] had no significant effect on dissolution inhibition. Adding both casein and calcium to citric acid resulted in a further reduction in the dissolution rate at low and intermediate calcium concentrations (5 and 10 mM) but not at higher calcium concentrations (20 and 50 mM). Ionic strength had no significant impact on the efficacy of casein. Casein also significantly reduced the hydroxyapatite dissolution rate when the hydroxyapatite was coated with a salivary pellicle. The reduction in dissolution rate is ascribed to firmly adsorbed casein on the hydroxyapatite surface, which stabilizes the crystal surface and inhibits ion detachment. [source] Water sorption induced transformations in crystalline solid surfaces: characterization by atomic force microscopyJOURNAL OF PHARMACEUTICAL SCIENCES, Issue 9 2010Dabing Chen Abstract The effect of water sorption on the mobility of molecules on the surface of a crystalline anhydrous solid was investigated to understand the mechanism of its transformation to the corresponding hydrate. Theophylline was chosen as the model compound. The transition water activity for anhydrate to hydrate transformation, RHT, and the deliquescence RH, RH0, was determined to be 62% and 99%, respectively (25°C). Atomic force microscopy (AFM) was used to study the surface changes of theophylline above and below the transition water activity. Contact-mode AFM showed that the jump-to-contact distance increased appreciably above RHT, suggesting formation of solution on the surface. At RHT,<,RH,<,RH0, using dynamic (AC/"tapping" mode) AFM, the movements of surface steps were visualized. These results from AFM indicated that, below RH0, the formation of a thin solution film significantly increased surface mobility. Furthermore, when the anhydrate crystal surface was seeded with the hydrate, the propagation of a new hydrate phase was observed by polarized light microscopy. In conclusion, atomic force microscopy provided direct evidence that the phase transformation of anhydrous theophylline to theophylline monohydrate in the solid-state is mediated by a surface solution as a result of water adsorption. © 2010 Wiley-Liss, Inc. and the American Pharmacists Association J Pharm Sci 99:4032,4041, 2010 [source] Evidence of partial unfolding of proteins at the ice/freeze-concentrate interface by infrared microscopyJOURNAL OF PHARMACEUTICAL SCIENCES, Issue 9 2009J. Jeff Schwegman Abstract The goal of this research was to use infrared spectroscopy in combination with a freeze drying stage to gain a better understanding of the mechanism of loss of protein integrity due to the stresses associated with freezing. Infrared spectra were collected in triplicate for the interstitial space between ice crystals and through ice crystals in a partially frozen system. Spectra were collected for lactate dehydrogenase (LDH) and human immune globulin (IgG) both in the presence and absence of an added surfactant (polysorbate 80). Spectra collected in the interstitial space, distant from the surface of ice crystals, were very similar to spectra collected from the initial solution regardless of the presence of a surfactant. Spectra collected through ice crystals, without added surfactant, were significantly different than spectra collected from the initial solution. An increase in bands characteristic of intermolecular ,-sheet structures (main component of aggregates) were present in these spectra. The presence of surfactant in both protein formulations resulted in a decrease in intermolecular ,-sheet signals in spectra of the proteins on the ice crystal surface. Additionally, much of the native state structure of LDH initially lost on the surface of ice crystals returned when surfactant was added to the formulation prior to freezing. © 2009 Wiley-Liss, Inc. and the American Pharmacists Association J Pharm Sci 98:3239,3246, 2009 [source] High-Temperature Hydroxylation and Surface Corrosion of 2/1-Mullite Single Crystals in Water Vapor EnvironmentsJOURNAL OF THE AMERICAN CERAMIC SOCIETY, Issue 9 2006Nadine Eils 2/1-mullite single crystal (001) plates with thicknesses between 0.9 and 1.9 mm were exposed for 1.5, 3, 6, and 12 h at 1670°C to a slowly flowing (100 mL/min) water-rich gas mixture (O2/H2O 80/20). Under the given experimental conditions, 2/1-mullite yielded significant amounts of structurally bound OH groups across the bulk and decomposition of the crystal surface on a micrometer scale. Decomposition products are (i) sodium-containing silicon-rich alumino silicate glass formed from melt and (ii) ,-alumina, which crystallizes within melt cavities. The crystal plates that are free of any OH absorption before the corrosion experiments show a steep increase in OH absorption intensity up to 3 h of corrosion and a flattening toward longer times of exposure. The evaluation of OH intensity profiles implies an effective diffusion coefficient DH in the range between 1.5 and 2.5 × 10,7 cm2/s. [source] Radial basis function Hermite collocation approach for the numerical simulation of the effect of precipitation inhibitor on the crystallization process of an over-saturated solutionNUMERICAL METHODS FOR PARTIAL DIFFERENTIAL EQUATIONS, Issue 2 2006A. Hernandez Rosales Abstract This work is concerned with the analysis of the effect of precipitation inhibitors on the growth of crystals from over-saturated solutions, by the numerical simulation of the fundamental mechanisms of such crystallization process. The complete crystallization process in the presence of precipitation inhibitor is defined by a set of coupled partial differential equations that needs to be solved in a recursive manner, due to the inhibitor modification of the molar flux of the mineral at the crystal interface. This set of governing equations needs to satisfy the corresponding initial and boundary conditions of the problem where it is necessary to consider the additional unknown of a moving interface, i.e., the growing crystal surface. For the numerical solution of the proposed problem, we used a truly meshless numerical scheme based upon Hermite interpolation property of the radial basis functions. The use of a Hermitian meshless collocation numerical approach was selected in this work due to its flexibility on dealing with moving boundary problems and their high accuracy on predicting surface fluxes, which is a crucial part of the diffusion controlled crystallization process considered here. © 2005 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2006 [source] Photocatalytic Coatings for Environmental Applications,PHOTOCHEMISTRY & PHOTOBIOLOGY, Issue 2 2005Norman S. Allen ABSTRACT A series of nano- and micronparticle-grade anatase and rutile titanium dioxide pigments have been prepared with various densities of surface treatments, particle size and surface area. Their photocatalytic activities have been determined in a series of paint films by FTIR, chalking, color, gloss change and weight loss after artificial weathering. The pigments have also been examined by rapid assessment methodologies using photodielectric microwave spectroscopy, 2-propanol oxidation and hydroxyl analysis. The microwave response under light and dark cycles provides an extended timescale probe of chargecarrier dynamics in the pigments. Pigment particle size, surface area and properties clearly play an important role in dispersion and any polymer-pigment interactions. Photooxidation studies on several types of paint films show a clear demarcation between nanoparticle- and pigmentary-grade titanium dioxide, with the former being more active because of their greater degree of catalytic surface activity. The photosensitivity of titanium dioxide is considered to arise from localized sites on the crystal surface (i.e. acidic OH), and occupation of these sites by surface treatments inhibits photoreduction of the pigment by ultraviolet radiation; hence, the destructive oxidation of the binder is inhibited. Coatings containing 2,5% by weight alumina or alumina and silica are satisfactory for generalpurpose paints. If greater resistance to weathering is desired, the pigments are coated more heavily to about 7,10% weight. The coating can consist of a combination of several materials, e.g. alumina, silica, zirconia, aluminum phosphates of other metals. For example, the presence of hydrous alumina particles lowers van der Waals forces between pigments particles by several orders of magnitude, decreasing particle-particle attractions. Hydrous aluminum oxide phases appear to improve dispersibility more effectively than most of the other hydroxides and oxides. Coated nanoparticles are shown to exhibit effective light stabilization in various water- and oilbased paint media in comparison with conventional organic stabilizers. Hindered piperidine stabilizers are shown to provide no additional benefits in this regard, often exhibiting strong antagonism. The use of photocatalytic titania nanoparticles in the development of self-cleaning paints and microbiological surfaces is also demonstrated in this study. In the former case, surface erosion is shown to be controlled by varying the ratio of admixture of durable pigmentary-grade rutile (heavily coated) and a catalytic-grade anatase nanoparticle. For environmental applications in the development of coatings for destroying atmospheric pollutants such as nitrogen oxide gases (NOX), stable substrates are developed with photocatalytic nanoparticle-grade anatase. In this study, porosity of the coatings through calcium carbonate doping is shown to be crucial in the control of the effective destruction of atmospheric NOx gases. For the development of microbiological substrates for the destruction of harmful bacteria, effective nanoparticle anatase titania is shown to be important, with hydrated high surface area particles giving the greatest activity. [source] Characterization of spin crossover crystal surface by AFMPHYSICA STATUS SOLIDI (A) APPLICATIONS AND MATERIALS SCIENCE, Issue 5 2010C. Chong Abstract Imaging nano-domains in spin crossover (SCO) compounds remains so far an unreached goal. We report on the first AFM tapping-mode investigation of SCO single crystals, performed at room temperature with the well known mononuclear compound [Fe(ptz)6](BF4)2 (ptz,=,1-propyl-tetrazole) and the trinuclear supramolecular compound [Fe3(hyetrz)6(H2O)6](CF3SO3)6 (hyetrz,=,4-(2,-hydroxyethyl)-1,2,4-triazole) which shows a gradual spin conversion centred at room temperature. The natural surface of the former crystal revealed a volatile coating of the scanned area attributed to the transport of adsorbed water under the effect of interaction with the AFM tip. The second one showed astonishing leopard-skin patterns assigned to the effect of atmospheric humidity on this hygroscopic compound. Their origin is discussed. We suggest the use of fluid coating layers as a general method for revealing the nano-patterning of physical properties (e.g. like-spin domains) at the surface of dielectric materials. AFM-tapping images of [Fe3(hyetrz)6(H2O)6](CF3SO3)6 at room temperature and ambient atmosphere. [source] Spectroscopic ellipsometry of SrTiO3 crystals applied to antiferrodistortive surface phase transitionPHYSICA STATUS SOLIDI (B) BASIC SOLID STATE PHYSICS, Issue 8 2010Alexandr Dejneka Abstract This work is devoted to the ellipsometric study of antiferrodistortive (AFD) ,,, cubic-to-tetragonal phase transition (PT) of SrTiO3 surface. Strong influence of surface defect structure on magnitude and temperature evolutions of surface refractive index related to PT was found and investigated. It is shown that even small surface imperfections result in enhancement and strong changes of the surface refractive index when approaching the temperature of PT. This effect is caused by emergence and evolutions in the surface of the structural changes corresponding to order parameter at the temperatures sufficiently higher than transition temperature in the bulk. In the case of structurally perfect crystal surface, the features of the temperature dependence of surface refractive index appeared to be very small and visible at the temperatures a little smaller than transition temperature for bulk that agrees well with predictions of Kaganov,Omel'yanchuk theory. [source] A Fourier optics approach to the dynamical theory of X-ray diffraction , continuously deformed crystalsACTA CRYSTALLOGRAPHICA SECTION A, Issue 4 2004Giovanni Mana X-ray diffraction in continuously deformed crystals is considered by application of Fourier optics and from the viewpoint of the analogy between X-ray dynamics and the motion of two-level systems in quantum mechanics. Different forms of Takagi's equations are traced back to a common framework and it is shown that they are different ways to represent the same propagation equation. A novel way to solve Takagi's equations in the presence of a constant strain gradient is presented and approximation methods derived from quantum mechanics are considered. Crystal deformation in X-ray interferometry and two-crystal spectrometry are discussed and it is demonstrated that Si lattice-parameter measurements depend on the diffracting plane spacing on the crystal surface. [source] Fine surface processing of LiNbO3 single crystals by maskless etching using NF3 system gas plasma RIEELECTRONICS & COMMUNICATIONS IN JAPAN, Issue 2 2010Teruaki Omata Abstract The possibility of deep etching by plasma reactive ion etching (RIE) without an etching-mask (maskless) for ,Z and +Z parts formed on the same surface of a partially polarization reversed LiNbO3 single crystal polarized in the direction of the c -axis is investigated. A NF3/H2 gas mixture was used. The etching rates and depths and the profiles of the etched surfaces were evaluated by atomic force microscopy (AFM) and optical microscopy. The etching rate for the ,Z surface was larger than that for the +Z surface. Extension of the +Z domain by partial polarization reversal was observed. Applying the high voltage quickly for partial polarization reversal, the area of the +Z domain was extended compared with the result obtained by applying the voltage slowly. An apparent step at the boundary between ,Z and +Z parts formed on the same surface was observed. Using a NF3/H2 gas mixture, the segments were removed efficiently. It is concluded that RIE etching using a NF3/H2 gas mixture is suitable for processing of LiNbO3 crystal surfaces without an etching mask, in contrast with a CF4/H2 gas mixture. © 2010 Wiley Periodicals, Inc. Electron Comm Jpn, 93(2): 39,49, 2010; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/ecj.10168 [source] Decorating Liquid Crystal Surfaces with Proteins for Real-Time Detection of Specific Protein,Protein BindingADVANCED FUNCTIONAL MATERIALS, Issue 22 2009Deny Hartono Abstract Here, a novel method of immobilizing proteins with well-defined orientation directly on liquid crystal surfaces that allow subsequent real-time imaging of specific protein,protein binding events on these surfaces is reported. Self-assembly of nitrilotriacetic acid terminated amphiphiles loaded with Ni2+ ions at aqueous-liquid crystal interface creates a surface capable of immobilizing histidine-tagged ubiquitin through complex formation between Ni2+ and histidine. When these surfaces containing immobilized histidine-tagged ubiquitin are exposed to anti-ubiquitin antibody, the spatial and temporal of specific protein,protein binding events trigger orientational transitions of liquid crystals. As a result, sharp liquid crystal optical switching from dark to bright can readily be observed under polarized lighting. The protein,protein binding can be observed within seconds and only requires nanogram quantities of proteins. This work demonstrates a simple strategy to immobilize proteins with well-defined orientation on liquid crystal surfaces for real-time and label-free detection of specific protein,protein binding events, which may find use in biomedical diagnostics. [source] Nanofacet Lithography: A New Bottom-Up Approach to Nanopatterning and Nanofabrication by Soft Replication of Spontaneously Faceted Crystal Surfaces,ADVANCED MATERIALS, Issue 10 2007R. Gabai The faceting of unstable crystal surfaces provides self-assembling templates for soft lithography, enabling the facile generation of a variety of periodic nanopatterned monolayers, nanowires, nanogrooves, nanogrids, and nanowaffles of Au and Si (the figure shows the replication of faceted sapphire to an elastomeric stamp, and then to a patterned self-assembled monolayer). [source] Conductive nanodots on the surface of irradiated CaF2PHYSICA STATUS SOLIDI - RAPID RESEARCH LETTERS, Issue 5 2008Tino Roll Abstract CaF2(111) single crystal surfaces have been irradiated with fast heavy ions under oblique angles resulting in chains of nanosized hillocks. In order to characterize these nanodots with respect to their conductivity we have applied non-contact atomic force microscopy using a magnetic tip. Measurements in ultra high vacuum as well as under ambient conditions reveal a clearly enhanced electromagnetic interaction between the magnetic tip and the nanodots. The dissipated energy per cycle is comparable to the value found for metals, indicating that the interaction of the ion with the target material leads to the creation of metallic Ca nanodots on the surface. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Packing of ruthenium sensitizer molecules on mostly exposed faces of nanocrystalline TiO2: crystal structure of (NBu4+)2[Ru(H2tctterpy)(NCS)3]2,·0.5,DMSOAPPLIED ORGANOMETALLIC CHEMISTRY, Issue 11 2002V. Shklover Abstract An X-ray crystal study of the new ,black dye' sensitizer tri(thiocyanato)(4,4,,4,-tricarboxy-2,2,:6,,2,-terpyridine)ruthenium(II) is reported. In the crystal, strong hydrogen bonds form chains of ruthenium complex dianions with the O···O distances of 2.48,2.54,Å. From the molecular geometry of the dianions, structural models of their close packing on the (101) and (001) crystal surfaces of TiO2 (anatase) have been built. The maximum possible density of molecular packing noticeably exceeds the experimental value. The hydrogen bonding between the anions in monolayers, located on the TiO2 surface, is discussed. Copyright © 2002 John Wiley & Sons, Ltd. [source] Fluorene and phenanthrene uptake by Pseudomonas putida ATCC 17514: Kinetics and physiological aspectsBIOTECHNOLOGY & BIOENGINEERING, Issue 3 2005Ana C. Rodrigues Abstract Pseudomonas putida ATCC 17514 was used as a model strain to investigate the characteristics of bacterial growth in the presence of solid fluorene and phenanthrene. Despite the lower water-solubility of phenanthrene, P. putida degraded this polycyclic aromatic hydrocarbon (PAH) at a maximum observed rate of 1.4 ± 0.1 mg L,1 h,1, higher than the apparent degradation rate of fluorene, 0.8 ± 0.07 mg L,1 h,1. The role of physiological processes on the biodegradation of these PAHs was analyzed and two different uptake strategies were identified. Zeta potential measurements revealed that phenanthrene-grown cells were slightly more negatively charged (,57.5 ± 4.7 mV) than fluorene-grown cells (,51.6 ± 4.9 mV), but much more negatively charged than glucose-grown cells (,26.8 ± 3.3 mV), suggesting that the PAH substrate induced modifications on the physical properties of bacterial surfaces. Furthermore, protein-to-exopolysaccharide ratios detected during bacterial growth on phenanthrene were typical of biofilms developed under physicochemical stress conditions, caused by the presence of sparingly water-soluble chemicals as the sole carbon and energy source for growth, the maximum value for TP/EPS during growth on phenanthrene (1.9) being lower than the one obtained with fluorene (5.5). Finally, confocal laser microscopy observations using a gfp -labeled derivative strain revealed that, in the presence of phenanthrene, P. putida::gfp cells formed a biofilm on accessible crystal surfaces, whereas in the presence of fluorene the strain grew randomly between the crystal clusters. The results showed that P. putida was able to overcome the lower aqueous solubility of phenanthrene by adhering to the solid PAH throughout the production of extracellular polymeric substances, thus promoting the availability and uptake of such a hydrophobic compound. © 2005 Wiley Periodicals, Inc. [source] Morphology-Dependent Gas-Sensing Properties of ZnO Nanostructures for ChlorophenolCHEMISTRY - AN ASIAN JOURNAL, Issue 8 2010Zhipeng Li Abstract The crystal-plane effect of ZnO nanostructures on the toxic 2-chlorophenol gas-sensing properties was examined. Three kinds of single-crystalline ZnO nanostructures including nanoawls, nanorods, and nanodisks were synthesized by using different capping agents via simple hydrothermal routes. Different crystal surfaces were expected for these ZnO nanostructures. The sensing tests results showed that ZnO nanodisks exhibited the greatest sensitivity for the detection of toxic 2-chlorophenol. The results revealed that the sensitivity of these ZnO samples was heavily dependent on their exposed surfaces. The polar (0001) planes were most reactive and could be considered as the critical factor for the gas-sensing performance. In addition, calculations using density functional theory were employed to simulate the gas-sensing reaction involving surface reconstruction and charge transfer both of which result in the change of electronic conductance of ZnO. [source] | ||||||||||||||||||||||