科研之友
微信
新浪微博
Facebook
分享链接
摘要
Total of six possible isomers of C36O, oxide of fullerene C-36 (D-6h), have been investigated by ab initio calculations. An insight into the relationship between structures and stabilities of these isomers are presented. The results show that the c-open structure is the ground state of C36O and the stabilities of the isomers are determined by conjugate effect and tension jointly. Energy difference among the isomers is not very large, hence it can be expected that some isomers will co-exist in a mixture once C36O is synthesized. The infrared and Raman spectra have been calculated, which could serve as a framework to interpret future experimental results.
- 出版日期2002-8-16
- 单位南开大学
