Quantum-chemical modelling of nanotubes of titanium silicocarbides Ti2SiC,Ti3SiC2, and Ti4SiC3 |
| |
| Authors: | A. N. Enyashin A. L. Ivanovskii |
| |
| Affiliation: | (1) Institute of Solid State Chemistry, Urals Branch, Russian Academy of Sciences, Ul. Pervomaiskaya, 91, Ekaterinburg, 620990, Russian Federation |
| |
| Abstract: | Atomic models are proposed for nanotubes of the titanium silicocarbides Ti2SiC, Ti3SiC2, and Ti4SiC3, and their electronic structure and interatomic interactions are investigated by the density functional tight-binding method (DFTB) in comparison with the corresponding crystalline phases. Translated from Teoreticheskaya i éksperimental’naya Khimiya, Vol. 45, No. 2, pp. 88-92, March-April, 2009. |
| |
| Keywords: | Ti2SiC Ti3SiC2 Ti4SiC3 nanotubes modelling atomic structure electronic structure |
| 本文献已被 SpringerLink 等数据库收录！ |
|
