Ramachandran, C. N. ; Sathyamurthy, N. (2007) Time-dependent density functional theoretical study of the absorption properties of BN-substituted C60 fullerenes Journal of Physical Chemistry A, 111 (30). pp. 6901-6903. ISSN 1089-5639
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp073348q
Related URL: http://dx.doi.org/10.1021/jp073348q
Abstract
Time-dependent density functional theoretical calculations using the B3LYP functional and 6-31G∗ basis set for a series of BN-substituted C60 fullerenes reveal that, unlike C60, these molecules would absorb in the visible region and that the optical and electronic properties of fullerenes can be fine-tuned with proper BN substitution.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 43890 |
| Deposited On: | 17 Jun 2011 08:32 |
| Last Modified: | 17 Jun 2011 08:32 |
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