Effect of vacancy defects on electronic properties and activation of sphalerite (110) surface by first-principles
β Scribed by Jian-hua CHEN; Ye CHEN; Yu-qiong LI
- Book ID
- 117693960
- Publisher
- Elsevier Science
- Year
- 2010
- Tongue
- English
- Weight
- 384 KB
- Volume
- 20
- Category
- Article
- ISSN
- 1003-6326
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract We have studied the adsorption properties of a charge donor organic molecule, tetrathiafulvalene (TTF), on the (110) surfaces of silver and gold by means of the generalized gradient approach of the density functional theory using periodic slab models. This molecule is the core building
We investigated the effect of aluminum vacancies (V Al ) on the structural, electronic and optical properties of Ta 4 Al 1 Γ x C 3 (x ΒΌ0, 0.25, 0.5, 0.75) based on the first-principle calculation using density functional theory. We found that the lattice constant a remains almost unchanged with the