Calculation method of electronic structure and its application to (I
h andI) fullerenes |
| |
| Authors: | Aoqing Tang Qianshu Li |
| |
| Institution: | (1) State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoreticnl Chemistry, Jilin University, 130023 Changchun, China;(2) School of Chemical Engineering and Materials Sciences, Beijing Institute of Technology, 100081 Beijing, China |
| |
| Abstract: | A new calculation method war discussed to treat the Hückel Hnmiltonian of nny fullercne with a certain point gmp symmetry.
This method was applicd lo calculnting the electronic energy levels of icasnhedral fullerenesC
n(I
h: n = 60h
2. 0 <h≤25).C
n(I
h: n=20h
2, 0 <h≤39) andC
n(I:n=20(h
2 + hk + k2), 0 <k<h≤20), whereh and k are two integers. And certain genernl rules for their stability and rractivity were obtained. |
| |
| Keywords: | fullerene Hiickel theory electronic structure |
| 本文献已被 SpringerLink 等数据库收录！ |
| 点击此处可从《中国科学通报(英文版)》浏览原始摘要信息 |
| 点击此处可从《中国科学通报(英文版)》下载免费的PDF全文 |
