The structures and stability of fullerene derivatives were obtained from the results of density functional theory calculations that were performed on 6 non-classical and 306 classical isomers of C 58 X 18 (X = H, F, Cl). The calculated results demonstrated that the most energetically stable isomers
A theoretical investigation on the structures and stabilities of C60X18and C70X10(X
β Scribed by Li-Xia Gao; Li-Hua Gan; Jie An; Fu-Sheng Pan
- Publisher
- Springer
- Year
- 2011
- Tongue
- English
- Weight
- 482 KB
- Volume
- 22
- Category
- Article
- ISSN
- 1040-0400
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The K-shell near-edge X-ray absorption fine structure spectra of solid CbO and Ciu have been recorded with high spectral resolution. The spectra exhibit sharp resonances associated with transitions to unfilled P\* molecular orbitals and, at higher energy, broader resonances associated with cJ\*-like
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