| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394741 | Computational and Theoretical Chemistry | 2012 | 6 Pages |
Abstract
⺠20 C90On are optimized at the B3LYP/6-31Gâ and B3LYP/6-31+Gâ levels. ⺠Adiabatic electron affinity and adiabatic ionization potential are calculated. ⺠With the increase of the number of oxygen atoms, the HOMO-LUMO gaps and AIPs of the fullerene oxides increase. ⺠The C90O45 molecule is potential candidate for experimental detection.
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Authors
Donglai Wang, Xin Wang, Xu Gao, Dongyan Hou,