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:

Al-O-Halumina (bulk, surface), gibbsite (bulk, surfaces, clusters)[2, 9]
Al-Si-O-HImogilite nanotubes[3]
Cu-Si-Al-Na-O-HZeolites[2, 3, 7]
Al-O-P-C-HPhosponic acids on alumina[4]
Ti-O-P-C-Hphosphonic acids on titania (rutile, anatase)[5]
Ti-P-O-N-C-HDNA@TiO2 tubes[6]

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:
[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]


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