We
have developed an efficient scheme for the generation of accurate
repulsive potentials for self-consistent charge density-functional-based
tight-binding calculations, which involves energy-volume scans of
bulk polymorphs with different coordination numbers. The scheme was
used to generate an optimized parameter set for various ZnO polymorphs.
The new potential was subsequently tested for ZnO bulk, surface, and
nanowire systems as well as for water adsorption on the low-index
wurtzite (101̅0) and (112̅0) surfaces. By comparison to
results obtained at the density functional level of theory, we show
that the newly generated repulsive potential is highly transferable
and capable of capturing most of the relevant chemistry of ZnO and
the ZnO/water interface.
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