科研之友
微信
新浪微博
Facebook
分享链接
摘要
In this report, theoretical investigations on functionalized metallic single-walled carbon nanotube with different substitutions such as F, Cl, Br, I at the end of tube have been carried out using ab initio calculations at the HF/STO-3G level of theory. The effects of these substitutions have been investigated on the aromatic properties, nucleus independent chemical shifts, electronic and atomic charge distributions, and thermodynamic properties of functionalized (5, 5) single-walled carbon nanotubes.
- 出版日期2010
