Derivation of force field parameters for SnO(sub 2)-H(sub 2)O surface systems from plane-wave density functional theory calculations

Article Abstract:

Plane-wave density functional theory (DFT-PW) calculations were performed on bulk SnO(sub 2) (cassiterite) and (100), (110), (001), (101) surfaces with and without H(sub 2)O present to assess the atomic structure of the oxide-water interface. The experimental crystal structure and elastic constants of SnO(sub 2) are reproduced reasonably well with the force field and surface atom relaxations while the structures of adsorbed H(sub 2)O molecules agree well between the ab initio and force field predictions.

Usage, Density functionals, Density functional theory, Tin ores, Chemical properties

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Electric double layer at the rutile (110) surface. 1. structure of surfaces and interfacial water from molecular dynamics by use of ab initio potentials

Article Abstract:

A force field for interactions of water molecules with the (110) surface of rutile (alpha-TiO2) is generalized for atomistically detailed molecular dynamics simulations. The positions of water molecules at the interface are examined.

Science & research, Research, Molecular dynamics, Rutile, Structure, Atomic properties

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