Theoretical Study on Molecular Electrostatic Potential of C78

Density functional theory （DFT） was applied at the B3LYP/6-31G^＊ level to investigate the relative stability of the five fullerene isomers as well as the anions of C78. Full geometry optimization was carried out and distributions of electrostatic potential were calculated. The results showed that th...

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Veröffentlicht in:	Journal of rare earths 2007-04, Vol.25 (2), p.210-214
1. Verfasser:	王东来 沈洪涛 翟玉春
Format:	Artikel
Sprache:	eng
Schlagworte:	分子静电势 理论研究 金属富勒烯
Online-Zugang:	Volltext
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