Bonding, electric (hyper)polarizability, vibrational, and magnetic properties of heterofullerene C 48 B 12 are studied by first-principles calculations. Infrared-and Raman-active vibrational frequencies of C 48 B 12 are assigned. Eight 13 C and two 11 B nuclear magnetic resonance (NMR) spectral sign
Structural and electronic properties of heterofullerene C 59 P
β Scribed by LU, JING; ZHOU, YUNSONG; LUO, YIN; HUANG, YUANHE; ZHANG, XINWEI; ZHAO, XIANGENG
- Book ID
- 126072332
- Publisher
- Taylor and Francis Group
- Year
- 2001
- Tongue
- English
- Weight
- 492 KB
- Volume
- 99
- Category
- Article
- ISSN
- 0026-8976
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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 heterofullerenes C 59 N and C 69 N and their dimers are examined by the intermediate neglect of differential overlap (INDO/1 and INDO/S) models. The results confirm the stability of the (C 59 N) 2 and (C 69 ) 2 (C 2h ) isomers with a 6-6 closure fusion link between the two monomers. The nearest