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An ab initio study of oxygen vacancies and doping process of Nb and Cr atoms on TiO2 (110) surface models
(Wiley-Blackwell, 1997-12-05)
We theoretically investigated how the formation of oxygen vacancies and the addition of niobium and chromium atoms as dopants modify the varistor properties of TiO2. The calculations were carried out at the HF level using ...
An ab initio study of oxygen vacancies and doping process of Nb and Cr atoms on TiO2 (110) surface models
(Wiley-Blackwell, 1997-12-05)
We theoretically investigated how the formation of oxygen vacancies and the addition of niobium and chromium atoms as dopants modify the varistor properties of TiO2. The calculations were carried out at the HF level using ...
An Ab initio study of oxygen vacancies and doping process of Nb and Cr atoms on TiO2 (110) surface models
(1997-01-01)
We theoretically investigated how the formation of oxygen vacancies and the addition of niobium and chromium atoms as dopants modify the varistor properties of TiO2. The calculations were carried out at the HF level using ...
Sistemas Nanoestruturados: Heteroestruturas Quasi-Periódicas de Nitretos e Cálculos Ab initio em Polimorfos CaCO3Sistemas Nanoestruturados: Heteroestruturas Quasi-Periódicas de Nitretos e Cálculos Ab initio em Polimorfos CaCO3
(Universidade Federal do Rio Grande do NorteBRUFRNPrograma de Pós-Graduação em FísicaFísica da Matéria Condensada; Astrofísica e Cosmologia; Física da Ionosfera, 2007-06-11)
The physical properties and the excitations spectrum in oxides and semiconductors materials are presented in this work, whose the first part presents a study on the confinement of optical phonons in artificial systems based ...
Conformational and electronic study of N-phenylalkyl-3,4-dichloromaleimides: Ab initio and DFT study
(John Wiley & Sons Inc, 2003-02-19)
A conformational and electronic study on N-phenylalkyl-3,4-dichloromaleimides, a new series of antifungal compounds, was carried out. In this study ab initio [RHF/3-21G and RHF/6-31G(d)] and density functional theory ...
Ab initio study of the ferromagnetic response, local structure, and hyperfine properties of Fe-doped SnO2
(American Chemical Society, 2015-03)
We present here an ab initio study of the structural, magnetic, and hyperfine properties of Fe-doped rutile SnO2 for different concentrations and distributions of the Fe atoms and oxygen vacancies in the SnO2 host. The ...
Theoretical study of copper-carbonyls interaction in CU(CO)N (N=1-2) complexes
(2003)
We studied the dependence on the attraction between copper(0) and carbonyls in Cu(CO)n (n = 1-2) complexes using ab initio methodology. Oscillation in the equilibrium Cu-C distance, as well as on the interaction energy are ...