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Dopant Ions (dopant + ion)

Distribution by Scientific Domains
Chemistry60%

Selected Abstracts

Incorporation of deMon2k as a new parallel quantum mechanical code for the PUPIL system

JOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 14 2010
Oscar Bertran
Abstract The PUPIL system is a combination of software and protocols for the systematic linkage and interoperation of molecular dynamics and quantum mechanics codes to perform QM/MD (sometimes called QM/MM) calculations. The Gaussian03 and Amber packages were added to the PUPIL suite recently. However, efficient parallel QM codes are critical because calculation of the QM forces is the overwhelming majority of the computational load. Here we report details of incorporation of the deMon2k density functional suite as a new parallel QM code. An additional motivation is to add a highly optimized, purely DFT code. We illustrate with a demonstration study of the influence of perchlorate as a dopant ion of the poly(3,4-ethylenedioxythiophene) conducting polymer in explicit acetonitrile solvent using Amber and deMon2k. We discuss unanticipated requirements for use of a scheme for semi-empirical correction of Kohn-Sham eigenvalues to give physically meaningful one-electron gap energies. We provide comparison of both geometric parameters and electronic properties for nondoped and doped systems. We also present results comparing deMon2k and Gaussian03 calculation of forces for a short sequence of steps. We discuss briefly some difficult problems of quantum zone SCF convergence for the anionically doped system. The difficulties seem to be caused by well-know deficiencies in simple approximate exchange-correlation functionals. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010 [source]

Heterometal Alkoxides as Precursors for the Preparation of Porous Fe, and Mn,TiO2 Photocatalysts with High Efficiencies

CHEMISTRY - A EUROPEAN JOURNAL, Issue 35 2008
Xiao-Xin Zou
Abstract Transition-metal-doped titanium glycolates (M,TG, with M=Fe, Mn), which are the first non-stoichiometric heterometal alkoxides, have been synthesised through a solvothermal doping approach. X-ray diffraction, UV/Vis diffuse reflectance and ESR spectroscopy revealed that the dopant ion (Fe3+ or Mn2+) is substituted for Ti4+ in the TG lattice. Fe3+ prolongs the crystallisation time of Fe,TG, whereas Mn2+ has a smaller effect on the crystallisation time in comparison with Fe3+. The as-synthesised M,TG materials were used directly as single-source precursors for the preparation of metal-doped titania (M,TiO2) through a simple thermal treatment process. The as-prepared M,TiO2 materials maintain the rod-like morphology of the precursors and possess a mesoporous structure with high crystallinity. It has been proved that the dopant ions are incorporated into the TiO2 lattice at the Ti4+ positions. The photocatalytic activities of the M,TiO2 materials obtained were evaluated by testing the degradation of phenol under UV irradiation. From the photocatalytic results, it was concluded that high crystallinity, a large surface area and appropriate transition-metal-doping are all beneficial to the enhancement of the photocatalytic performance of the doped TiO2 material. In addition, it was noted that in comparison with Mn,TiO2, Fe,TiO2 shows higher photocatalytic activity due to the better inhibition effect of Fe3+ on recombination of photogenerated electron,hole pairs. In contrast to the conventional nanosized TiO2 photocatalyst, the micrometre-sized M,TiO2 particles we obtained can be easily separated and recovered after the photocatalytic reactions. [source]

Soft Mechanical Sensors Through Reverse Actuation in Polypyrrole,

ADVANCED FUNCTIONAL MATERIALS, Issue 16 2007
Y. Wu
Abstract The phenomenon of voltage generated from a soft sensor using polypyrrole in response to mechanical deformation is described and investigated. The sensor consists of two polypyrrole layers in contact with an electrolyte and operates in bending mode in air. The magnitude and sign of the induced voltage was found to depend on the type of dopant counter-ions and the nature of the surrounding electrolyte. The mechanical sensor response is shown to be a "reverse actuation", generating millivolt signals for millimeter sized deflections or ,,1000,C,m,3 charge for 1,% strain in the polypyrrole layer. A model based on ,Deformation Induced Ion Flux' has been proposed whereby the strain induced volume change in the polymer produces a shift in the Donnan equilibrium between mobile dopant ions inside the polymer and in the external electrolyte. A simple thermodynamic model provides reasonable estimates of the size of the voltage and charge produced. [source]

Computer modelling of the optical properties of rare-earth doped metal fluorides

PHYSICA STATUS SOLIDI (C) - CURRENT TOPICS IN SOLID STATE PHYSICS, Issue 3 2007
R. 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]

Heterometal Alkoxides as Precursors for the Preparation of Porous Fe, and Mn,TiO2 Photocatalysts with High Efficiencies

CHEMISTRY - A EUROPEAN JOURNAL, Issue 35 2008
Xiao-Xin Zou
Abstract Transition-metal-doped titanium glycolates (M,TG, with M=Fe, Mn), which are the first non-stoichiometric heterometal alkoxides, have been synthesised through a solvothermal doping approach. X-ray diffraction, UV/Vis diffuse reflectance and ESR spectroscopy revealed that the dopant ion (Fe3+ or Mn2+) is substituted for Ti4+ in the TG lattice. Fe3+ prolongs the crystallisation time of Fe,TG, whereas Mn2+ has a smaller effect on the crystallisation time in comparison with Fe3+. The as-synthesised M,TG materials were used directly as single-source precursors for the preparation of metal-doped titania (M,TiO2) through a simple thermal treatment process. The as-prepared M,TiO2 materials maintain the rod-like morphology of the precursors and possess a mesoporous structure with high crystallinity. It has been proved that the dopant ions are incorporated into the TiO2 lattice at the Ti4+ positions. The photocatalytic activities of the M,TiO2 materials obtained were evaluated by testing the degradation of phenol under UV irradiation. From the photocatalytic results, it was concluded that high crystallinity, a large surface area and appropriate transition-metal-doping are all beneficial to the enhancement of the photocatalytic performance of the doped TiO2 material. In addition, it was noted that in comparison with Mn,TiO2, Fe,TiO2 shows higher photocatalytic activity due to the better inhibition effect of Fe3+ on recombination of photogenerated electron,hole pairs. In contrast to the conventional nanosized TiO2 photocatalyst, the micrometre-sized M,TiO2 particles we obtained can be easily separated and recovered after the photocatalytic reactions. [source]