Ab initio studies on atomic and electronic structures of black phosphorus
β Scribed by Du, Yanlan; Ouyang, Chuying; Shi, Siqi; Lei, Minsheng
- Book ID
- 121716309
- Publisher
- American Institute of Physics
- Year
- 2010
- Tongue
- English
- Weight
- 412 KB
- Volume
- 107
- Category
- Article
- ISSN
- 0021-8979
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π SIMILAR VOLUMES
Within the framework of density-functional theory in local-density approximation (DFT-LDA) we perform first-principles calculations for the atomic and electronic structure of diamond surfaces. The electron-ion interaction is described by a soft non-local carbon pseudopotential. For the C(100) surfac
## Abstract Hydrolyses of phosphorus halides, (RO)~2~POX where R = H or Me and X = F or Cl, in the gas phase and in the reaction field have been investigated theoretically with __ab initio__ and the density functional theory (DFT). The free energy of activation in the reaction field was also estima