Research output: Contribution to journal › Article › peer-review
Periodic (CASTEP and DMol3) and cluster (Gaussian 98 and DMol3) ab initio calculations were carried out to develop force field parameters for the system Ti-O-H to model TiO2-H2O interfaces. A force field was derived from previously existing force fields for bulk TiO2 polymorphs (Matsui, M.; Akaogi, M. Mol. Simul. 1991, 6, 239) and water (SPC/E; Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269) that describes Ti in a variety of coordination environments, Ti-O-H bonding, and H-bonding on TiO2 surfaces. The force field was tested for its ability to reproduce ab initio structures of the hydrated (110) surface of α-TiO2 (rutile).
Original language | English |
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Pages (from-to) | 11072-11081 |
Number of pages | 10 |
Journal | Journal of Physical Chemistry B |
Volume | 107 |
Issue number | 40 |
State | Published - 9 Oct 2003 |
ID: 43151547