Parameter set "tiorg-0-1"
This Slater-Koster file set had been created to handle bulk titanium oxide, titanium oxide surfaces and the interaction of titanium oxide with organic molecules within the DFTB-approach. The set extends the biological mio set, which proved to be very successful in describing the properties of biological molecules. It has been tested on bulk Ti, bulk TiO2 (rutile and anatase), various molecules containing Ti and C, N, H, S or O, and on TiO2 surface interacting with water (see Ref. [1]). It should be preferred over the trans3d set, especially if your system contains non-molecular Ti or TiO2.
SK-files | System | Reference |
|---|---|---|
Ti-Ti, Ti-{H, C, N, O, S} | bulk Ti, bulk TiO2, TiO2 surfaces, Ti-containing biomolecules | [1] |
Relevant publications
| [1] | Grygoriy Dolgonos, Bálint Aradi, Ney H. Moreira and Thomas Frauenheim, J. Chem. Theory Comput., 2010, 6 (1), pp 266–278 |
Publications to be cited
| Complete set | [1] |
Required sets
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