Magnetism of deformed C60 molecule
β Scribed by R.J. Tarento; P. Joyes; J. Van de Walle
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 171 KB
- Volume
- 54
- Category
- Article
- ISSN
- 0022-3697
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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