Buscar
Mostrando ítems 1-5 de 5
Artículo
Molecular-dynamics simulations of premelting processes in Cr2O3
(American Physical Society, 1998)
Molecular-dynamics simulations of the (0001) surface Of Cr2O3 were carried out in the [300-2800 K] range of temperatures using a classical Pauling-type pair potential. The analysis of the structural data shows a strong ...
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, ...
Artículo
Surface structure of cubic aluminum oxide
(American Institute of Physics Publising LLC, 1994)
Molecular-dynamics simulations using a Pauling type pairwise potential have been carried out in order to study the structure of the surface of γ-Al2O3. Starting from an ideal (100) face, a reconstruction process occurs in ...
Artículo
The interplay of the 3d9 and 3d10L electronic configurations in the copper K-edge XANES spectra of Cu(11) compounds
(International Union of Crystallography, 2006)
A theoretical analysis of the X-ray absorption near-edge structure spectra at the Cu K-edge in several divalent copper [Cu(II)] compounds showing a distorted nearest-neighborhood around copper is presented. The experimental ...
Artículo
Effects of nonstoichiometry in the melting process of Y2O3 from molecular dynamics simulations
(American Physical Society, 1999)
Molecular dynamics simulations in the microcanonical ensemble of liquid yttrium oxide were performed at a temperature of 3100 K. Three different Y/O ratios were used in order to find out what the role of nonstoichiometry ...