Stable structures and electronic properties of C70 and seven isomers of C80
β Scribed by Mitsutaka Fujita; Noriyuki Kurita; Kenji Nakao
- Book ID
- 116136332
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 178 KB
- Volume
- 70
- Category
- Article
- ISSN
- 0379-6779
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π SIMILAR VOLUMES
Using the Car-Parrinello method based on the local density approximation of density functional theory, we have investigated the structural and electronic properties of the CT0 fullerene cluster in the prolate spheroidal structure of symmetry Dss. The Go structure has been fully relaxed and an intere
The electronic and vibrational structures of C,, and C,,, have been calculated at the PM3 semiempirical level. C, has a partially delocalized structure, while C,, has both a localized set and a delocalized set of MOs. As with AM1 and MNDO, PM3 predicts the heat of formation of C,, to be greater than