Parameter set "matsci-0-3"
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, 9] |
| Al-Si-O-H | Imogilite nanotubes | [3] |
| Cu-Si-Al-Na-O-H | Zeolites | [2, 3, 7] |
| Al-O-P-C-H | Phosponic acids on alumina | [4] |
| Ti-O-P-C-H | phosphonic acids on titania (rutile, anatase) | [5] |
| Ti-P-O-N-C-H | DNA@TiO2 tubes | [6] |
| B-O-C-H | COFs | [8] |
| Si-P-N-O-C-H | unpublished |
This is a bugfix version of the matsci-0-2 set, which contained erroneous number of electrons for Na.
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 |
| [8] | Lukose, B., Kuc, A. and Frenzel, J. & Heine, T., "On the reticular construction concept of covalent organic frameworks",Beilstein J. Nanotechnol., 2010, 1, 60-70. |
| [9] | Manzano, H., Enyashin, A., Dolado, J. S., Ayuela, A., Frenzel, J. & Seifert, G., "Do Cement Nanotubes exist?", Adv. Mater., 2012, 24, 3239-3245. |
Publications to be cited
| Complete set | [1] |
| Al-O-H | [2] |
| Al-Si-O-H | [3] |
| Al-O-P-C-H | [4] |
| Ti-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] |
| O-N-C-B-H | [8] |
License
This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International License. To view a copy of this license, consult the LICENSE file or visit http://creativecommons.org/licenses/by-sa/4.0/ .
Note: The rights holder(s) for this work explicitly require that the attribution conditions of this license are enforced. Use in part or in whole of this data is permitted only under the condition that the scientific background of the Licensed Material will be cited in any publications arising from its use. The required references are specified in the README file and must be included in resulting works.
Download
| Slater-Koster files | matsci-0-3.tar.xz |
| STO coefficients | wfc.matsci-0-3.hsd |