Collective electronic excitations on C60 molecule
β Scribed by Marek T. Michalewicz; Mukunda P. Das
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 504 KB
- Volume
- 84
- Category
- Article
- ISSN
- 0038-1098
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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
Molecular cluster calculations within the local density approximation have been performed in a study of the electronic structure of C& doped with K, where the K atom has been located inside or outside the cage. The results support our earlier calculations for endohedral KCso as well as those for end
The electronic states and the bond lengths of the truncated icosahedral C,, molecule have been calculated by the Htickel and Coulson-Golebiewski self-consistent Htickel methods. C,, has a stable closed shell with a rather big energy gap ( = 0.847 p) between the HOMO and the LUMO. We have obtained tw