The structures of small clusters of C60molecules
โ Scribed by Rey, C.; García-Rodeja, J.; Gallego, L.J.
- Book ID
- 113044478
- Publisher
- Springer
- Year
- 1997
- Tongue
- English
- Weight
- 731 KB
- Volume
- 40
- Category
- Article
- ISSN
- 1434-6060
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๐ 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
We report ab initio and AM1 calculations on CZ4 in octahedral symmetry, including geometry optimization and vibrational analysis. The heats of formation and first ionization potentials of CZ4 and C6e are computed.
The electronic structure of the truncated-icosahedral Cbo cluster ("footballene") is theoretically examined by performing a linear muffin-tin orbitals (LMTO) calculation.