Parameter set "matsci-0-2"
Semi-relativistic, self-consistent charge Slater-Koster tables for density-functional based tight-binding (DFTB) for materials science simulations, made at the Technical University of Dresden.
Repulsive potentials are fitted to work with the following systems:
SK-files | System | Reference |
|---|---|---|
Al-O-H | alumina (bulk, surface), gibbsite (bulk, surfaces, clusters) | [2] |
Al-Si-O-H | Imogilite nanotubes | [3] |
Cu-Si-Al-Na-O-H | Zeolites | [2, 3, 7] |
Ti-P-O-N-C-H | DNA@TiO2 tubes | unpublished |
O-N-C-B-H | BN, B-O-C-H frameworks | unpublished |
Al-O-C-H | Al-MIL | unpublished |
Si-P-N-O-C-H | unpublished |
This is a bugfix version of the matsci-0-1 set, which contained erroneous repulsives for boron interactions.
Relevant publications
| [1] | J. Frenzel, A. F. Oliveira N. Jardillier, T.Heine & G Seifert, "Semi-relativistic, self-consistent charge Slater-Koster tables for density-functional based tight-binding (DFTB) for materials science simulations." TU-Dresden 2004-2009. |
| [2] | Frenzel, J., Oliveira, A. F., Duarte, H. A., Heine, T. & Seifert, G. "Structural and electronic properties of bulk gibbsite and gibbsite, surfaces", Zeitschrift für anorganische und allgemeine Chemie, 631, 2005, 1267-1271. |
| [3] | Guimaraes, L., Enyashin, A. N., Frenzel, J., Heine, T., Duarte, H. A. & Seifert, G., "Imogolite Nanotubes: Stability, electronic and mechanical properties", Nano, 2007, 1, 362-368. |
| [4] | Luschtinetz, R., Oliveira, A. F., Frenzel, J., Joswig, J., Seifert, G. & Duarte, H. A., "Adsorption of phosphonic and ethylphosphonic acid on aluminum oxide surfaces", Surface Science, 2008, 602, 1347-1359. |
| [5] | Luschtinetz, R., Frenzel, J., Milek, T., & Seifert, G., "Adsorption of phosphonic acid at the TiO2 anatase (101) and rutile (110) surface", J. Phys. Chem. C, 2009, 113, 5730-5740. |
| [6] | Enyashin, A., Frenzel, J., Gemming, S. and Seifert, G., "Adsorption of nucleotides on the rutile (110) surfac", Int. J. Mat. Res. accepted 2009 Dez. |
| [7] | N. Jardillier, PhD Thesis, Universite Montpellier II, 2006, online:http://nicolas.jardillier.free.fr |
Publications to be cited
| Complete set | [1] |
| Al-O-H | [2] |
| Al-Si-O-H | [3] |
| Al-O-P-C-H | [4] |
| Al-O-P-C-H | [5] |
| Ti-P-O-N-C-H | [6] |
| Cu-Si, Cu-O, Cu-H, Cu-Na, Na-H, Na-Si, Na-O | [7] |
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