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Mostrando ítems 1-10 de 12
Artículo
Mechanism of Cu deposition on the α−Al2O3 (0001) surface
(American Physical Society, 2005-01-14)
The growth mechanism of the Cu/α−Al2O3 (0001) interface is studied by first-principles molecular-dynamics simulations as a function of the transition-metal coverage (θ) and the temperature of the system. On the anhydrous ...
Artículo
The constrained space orbital variation analysis for periodic ab initio calculations
(AIP Publishing, 2006-05)
The constrained space orbital variation (CSOV) method for the analysis of the interaction energy has been implemented in the periodic ab initio CRYSTAL03 code. The method allows for the partition of the energy of two ...
Artículo
Hybrid Perovskite, CH3NH3PbI3, for Solar Applications: An Experimental and Theoretical Analysis of Substitution in A and B Sites
(Hindawi, 2017)
The effect of the incorporation of into the CH3 sites of the tetragonal perovskite CH3NH3PbI3 is analysed. Also, how it affects the introduction of Cd2+ cations into Pb2+ sites for a perovskite with 25 at.% of is addressed. ...
Artículo
Ab initio group model potentials including electron correlation effects
(AIP Publishing, 2000-10)
A method for determination of ab initio group model potentials, with the intention of describing the effects of a whole molecule or a chemical group within a density functional theory framework, is reported. The one-electron ...
Tesis Doctoral
Adsorción de metales sobre óxidos y nitruros metálicos
(2001)
La deposición de metales sobre soportes inertes constituye uno de los métodos más eficaces para preparar nuevos materiales de interés tecnológico (catalizadores, sensores, ...) Mediante este proceso se puede conseguir, por ...
Artículo
Surface model and exchange-correlation functional effects on the description of Pd/α-Al2O3(0001)
(AIP Publishing, 2002-01)
The interaction of Pd with the Al-terminated α-Al2O3(0001) surface has been investigated using an embedded cluster model and periodic-supercell approaches. Furthermore, several treatments of electronic exchange and correlation ...
Artículo
Effect of on-site Coulomb repulsion term U on the band-gap states of the reduced rutile (110) TiO2 surface
(American Physical Society, 2008)
We present a study concerning the effect of the on site d-d Coulomb interaction energy U on the band-gap states of nonstoichiometric rutile 110 TiO2 surface. As well known, the excess electrons resulting from the formation ...
Artículo
On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2(111)
(AIP Publishing, 2009-09)
The electronic structure and oxidation state of atomic Au adsorbed on a perfect CeO2(111) surface have been investigated in detail by means of periodic density functional theory-based calculations, using the LDA+U and GGA+U ...
Artículo
Interaction potentials from periodic density-functional theory calculations: Molecular-dynamics simulations of Au clusters deposited on the TiN (001) surface
(AIP Publishing, 2005-12)
Molecular-dynamics simulations of gold particles deposited on a TiN 001 surface have been accounted for through classical pair potentials describing the atom force field. The interaction between Ti–N, Ti–Ti, N–N, Au–Au, ...
Artículo
Copper-nitroxide based breathing crystals: a unified mechanism of gradual magnetostructural transition supported by quantum chemistry calculations
(Royal Society of Chemistry, 2019)
The molecular magnets Cu(hfac)2LR based on copper(II) and pyrazolyl-substituted nitronyl nitroxide radicals LR exhibit thermally and optically-induced magnetostructural transitions, similar to the spin-crossover and ...