期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 106, 期 12, 页码 2970-2978出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp013904v
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Semiempirical MNDO and density functional theory (B3LYP/3-21G) were used to examine the relative stability of the isomers of successive BN-substituted fullerenes C60-2x(BN)(x), where x = 1-24. Doing so established certain rules of successive BN substitution in cagelike carbon materials. HOMO-LUMO gaps were also estimated for the entire series. It was found that heterofullerenes with less than 40% BN substitution have smaller band gaps than does semiconducting C-60.
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