Electronic structures and redox properties of silylmethylated C60
β Scribed by Hideo Nagashima; Masayuki Saito; Yoshiyuki Kato; Hitoshi Goto; Eiji Osawa; Masaaki Haga; Kenji Itoh
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- French
- Weight
- 744 KB
- Volume
- 52
- Category
- Article
- ISSN
- 0040-4020
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π SIMILAR VOLUMES
Electronic structures of the icosahedral C&H,,, hydrocarbon and its perfhroro analog, C6nF6,,, are examined at the HF/4-31G and HF/6-3 lG\*\* levels. The calculated C-C bond lengths are as large as 1.57 A in C63Hb0 and 1.63 A in CbDF60. The bond lengthening is attributed to the H-H and F-F steric in
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
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Ground state electronic structures of C60 and metal coated C60, modeled with the clusters Lil2C60 and Li32C60, are analyzed within the local density functional approximation. The low-energy part of the linear-response spectra of a bare C60, LilECa~ and Li3zC60 is also studied. The Kohn-Sham molecula