| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394328 | Computational and Theoretical Chemistry | 2012 | 4 Pages |
Abstract
⺠A systematical DFT study was performed on F5F7-C60H60 with 1-10 endo C-H bonds. ⺠F5F7-H6@70C60H54 is lower in energy than the IPR C60H60 without endo C-H bond by over 300 kcal/mol. ⺠The repulsion between the added atoms plays an important role in cage-like CnHn.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Li-Hua Gan, Ding-Rong Deng, Jin Zhou, Zuo-Hua Liu, Chang-Yuan Tao,