(c) 2017, Thomas Frauenheim, Universität Bremen
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Description
===========

The set has been developed for simulating Zn interactions with H,C,N,O, S
and Zn in both solid state and molecular environments. The parameters have
been tested for bulk solids (hcp-Zn, zb-ZnS and w-ZnO), ZnO surfaces (clean
and with small adsorbates), ZnO nanostructures and Zn-containing molecular
complexes [JCTC09].

The parameters have showed good results in comparison with DFT methods. Bond
length accuracies have been found better than 0.1 Å and bond angles better
than 10°. Binding energies have been consistently overestimated
(~0.5eV/bond). This parametrization has also furnished reliable electronic
band structures for ZnO, including reasonable descriptions for the
conduction band and band gap of ~4.1 eV.

More details about this parametrization can be found in [JCTC09].


Required references
-------------------

[JCTC09] Moreira, N. H., Dolgonos, G., Aradi, B., da Rosa, A.L. and
Frauenheim Th. J. Chem. Theory and Comput., 5(3),  605-614 (2009).
