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].

Publications to be cited


Required sets

  • mio-0-1


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Slater-Koster filesznorg-0-1.tar.xz
STO coefficientswfc.znorg-0-1.hsd

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