✦ LIBER ✦

Structural, electronic, and magnetic properties of heterofullerene C48B12

✍ Scribed by Rui-Hua Xie; Lasse Jensen; Garnett W. Bryant; Jijun Zhao; Vedene H. Smith Jr.

Publisher: Elsevier Science
Year: 2003
Tongue: English
Weight: 237 KB
Volume: 375
Category: Article
ISSN: 0009-2614
DOI: 10.1016/s0009-2614(03)00879-0

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✦ Synopsis

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 signals of C 48 B 12 are characterized. The average second hyperpolarizability of C 48 B 12 is about 180% larger than that of C 60 . Our results suggest that C 48 B 12 is a candidate for photonic and optical limiting applications because of the enhanced third-order optical non-linearities.

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