Parameter set "znorg-0-1"
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].
Relevant publications
[JCTC09] | N.H. Moreira, G. Dolgonos, B. Aradi, et al., J. Chem. Theory and Comput., 5(3), 605-614 (2009) |
Publications to be cited
| [JCTC09] |
Required sets
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