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Time-Dependent Density Functional Theoretical Study of the Absorption Properties of BN-Substituted C60 Fullerenes

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journal contribution
posted on 02.08.2007 by C. N. Ramachandran, N. Sathyamurthy
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.

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