Bulk and Surface Properties of Rutile TiO 2 from Self-Consistent-Charge Density Functional Tight Binding
✍ Scribed by Fox, H.; Newman, K. E.; Schneider, W. F.; Corcelli, S. A.
- Book ID
- 118215688
- Publisher
- American Chemical Society
- Year
- 2010
- Tongue
- English
- Weight
- 713 KB
- Volume
- 6
- Category
- Article
- ISSN
- 1549-9618
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## Abstract We present a detailed study of harmonic vibrational frequencies obtained with the self‐consistent charge density functional tight‐binding (SCC‐DFTB) method. Our testing set comprises 66 molecules and 1304 distinct vibrational modes. Harmonic vibrational frequencies are computed using an
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