科研之友
微信
新浪微博
Facebook
分享链接
摘要
Si, Ge, and Ti substituted nanotubes have been theoretically investigated. We employed a mixed approach for the computation of the electronic structure of these systems under periodic conditions. Band energy methods were then employed at a pseudopotential and all-electron schemes. The optimized geometries, binding, and atom-substitution energies have been computed along with the details of the electronic structure and bonding characteristics. Our results indicate the feasibility of up to now hypothetical Ge and Ti large substitutions in single walled carbon nanotubes. We also discuss the electronic behavior and the nature of the bonding in this class of materials.
- 出版日期2008-1
