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Artículo
Study of the stabilization energies of halide-water clusters: An application of first-principles interaction potentials based on a polarizable and flexible model
(American Institute of Physics (AIP), 2004)
The aim of this work is to compute the stabilization energy Estab(n) of [ X(H2O)n ]- (X=F, Br, and I for n=1 – 60) clusters from Monte Carlo simulations using first-principles ab initio potentials. Stabilization energy of ...
Artículo
First-principles periodic calculation of four-body spin terms in high-Tc cuprate superconductors
(American Physical Society, 2006)
A general mapping between the energy of pertinent magnetic solutions and the diagonal terms of the spin Hamiltonian in a local representation provides the first general framework to extract accurate values for the many ...
Artículo
Role of vacancies in the structural stability of α-TiO: a first-principles study based on density-functional calculations
(American Physical Society, 2005)
Many transition-metal monoxides formally having an fcc rock-salt structure exhibit a relatively high degree of vacancies, in particular, the most stable structure of stoichiometric titanium monoxide corresponds to a ...
Artículo
Influence of temperature on the interaction between Pd clusters and the TiO2 (110) surface
(American Physical Review, 2007-08-06)
The behavior of a Pd nanocluster on the rutile TiO2 (110) surface has been analyzed by extensive first principles molecular dynamics simulations between 100 K and 1073 K. Calculations predict a steep change in the morphological ...
Artículo
N doping of TiO 2(110) Photoemission and density-functional studies
(AIP Publishing, 2006-09)
The electronic properties of N-doped rutile TiO2(110) have been investigated using synchrotron-based photoemission and density-functional calculations. The doping via N+2 ion bombardment leads to the implantation of N atoms ...
Artículo
Extending the polarizable continuum model to effective ab initio pair potentials in multicomponent solutions: A test on calcium-water and calcium-ammonia potentials
(American Institute of Physics, 2002)
Development of ab initio effective pair potential using the polarizable continuum model was extended to multicomponent solutions calcium ion - water and calcium ion-ammonia potentials for aqueous solutions were presented. ...
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
Interaction of oxygen with TiN (001): N↔O exchange and oxidation process
(AIP Publishing, 2007-06)
This work presents a detailed experimental and theoretical study of the oxidation of TiN(001) using a combination of synchrotron-based photoemission and density functional theory (DFT). Experimentally, the adsorption of ...
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
The hydration of Cu2+: Can the Jahn-Teller effect be detected in liquid solution?
(American Institute of Physics Publising LLC, 2006)
The long elusive structure of Cu(II) hydrate in aqueous solutions, classically described as a Jahn-Teller distorted octahedron and recently proposed to be a fivefold coordination structure [Pasquarello et al., Science 291, ...