J.M. Holender

First-principles molecular dynamics simulation of water dissociation on TiO2 (110)

Abstract We have performed first-principles molecular dynamics calculations of water adsorption on TiO2 (110). We find that dissociative adsorption occurs at the fivefold-coordinated Ti site resulting in the formation of two types of hydroxyl group. The vibrational spectra calculated from this hydroxylated surface show that a clear stretch frequency is present for only one of these groups, with vibrations from the other hydroxyl broadened due to hydrogen bonding between the two hydroxyl groups.

The TiO2(100)(1 × 3) reconstruction: insights from ab initio calculations

Abstract First-principles plane-wave pseudopotential calculations based on density functional theory within the local-density approximation have been performed on the unreconstructed TiO 2 (100) surface and its (1 × 2) and (1 × 3) reconstructions, which consist of alternate (110) and (110) microfacets. The calculations, which include full relaxation of all ionic coordinates, show that there is no driving force for reconstruction in the stoichiometric material. The pattern of displacements on the (110) microfacets formed by the (1 × 3) reconstruction is qualitatively similar to those on the unreconstructed (110) surface. However, the energy of the reconstructed surface is considerably lower than that predicted by multiplying the (110) surface energy by the appropriate geometrical factor. Surprisingly, this difference is due to additional electronic relaxation in the reconstructed system, and not to the effects of structural relaxation.

Structure, dynamics, and electronic structure of liquid Ag-Se alloys investigated by ab initio simulation.

Ab initio molecular-dynamics simulations have been used to investigate the structure, dynamics, and electronic properties of the liquid alloy

STATIC, DYNAMIC, AND ELECTRONIC PROPERTIES OF LIQUID GALLIUM STUDIED BY FIRST-PRINCIPLES SIMULATION

{\mathrm{Ag}}_{1\mathrm{\ensuremath{-}}\mathit{x}}

Composition dependence of the structure and electronic properties of liquid Ga-Se alloys studied by ab initio molecular dynamics simulation.

{\mathrm{Se}}_{\mathit{x}}

Ab initio simulation of high-temperature liquid selenium

at 1350 K and at the three compositions x=0.33, 0.42, and 0.65. To provide a point of reference, calculations are also presented for the equilibrium structure and the electronic structure of the \ensuremath{\alpha}-

The liquid Ag-Se system studied by ab initio simulations

{\mathrm{Ag}}_{2}

The ab initio simulation of the liquid Ga-Se system

Se crystal. The calculations are based on density-functional theory in the local-density approximation and on the pseudopotential plane-wave method. For the solid, we find excellent agreement with experiment for the equilibrium lattice parameters and the atomic coordinates of the 12-atom orthorhombic unit cell, and we present an analysis of the electronic density of states and density distribution. The reliability of the liquid simulations is confirmed by detailed comparisons with very recent neutron-diffraction results for the partial structure factors and radial distribution functions (RDF) of the stoichiometric liquid

Complex ion formation in liquid Ag-Se alloys

{\mathrm{Ag}}_{2}