Polyamorphic transformation of silicon in first-principles molecular-dynamics simulation
β Scribed by Tetsuya Morishita
- Book ID
- 116670505
- Publisher
- Elsevier Science
- Year
- 2007
- Tongue
- English
- Weight
- 239 KB
- Volume
- 353
- Category
- Article
- ISSN
- 0022-3093
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π SIMILAR VOLUMES
## Abstract With CarβParrinello molecular dynamics simulations the elementary reaction steps of the electrolysis of bulk water are investigated. To simulate the reactions occurring near the anode and near the cathode, electrons are removed or added, respectively. The study focuses on the reactions
We have performed first-principles molecular dynamics calculations of water adsorption on TiO2 (110). We find that dissociative adsorption occurs at the fivefold-coordinated Ti site resulting in the formation of two types of hydroxyl group. The vibrational spectra calculated from this hydroxylated s