Ti2C80更有可能是一种碳化钛内嵌金属富勒烯（Ti2C2）@C78。
Ti2C80 is more likely a titanium carbide endohedral metallofullerene (Ti2C2)@C78.
作者信息
Tan Kai, Lu Xin
机构信息
State Key Laboratory for Physical Chemistry of Solid Surfaces & Center for Theoretical Chemistry, School of Chemistry & Chemical Engineering, Xiamen University, Xiamen, 361005, China.
出版信息
Chem Commun (Camb). 2005 Sep 21(35):4444-6. doi: 10.1039/b507855e. Epub 2005 Jul 29.
DOI:10.1039/b507855e
PMID:16136245
Abstract
We show by means of density functional calculations that the previously synthesized metallofullerene Ti2C80 does not take the form of Ti2@C80, but is a titanium carbide endohedral metallofullerene, Ti2C2@C78, that has a C78(6-)(D3h) cage which follows faithfully the stable closed-shell electronic rule.
摘要
我们通过密度泛函计算表明，先前合成的金属富勒烯Ti2C80并非Ti2@C80的形式，而是一种碳化钛内嵌金属富勒烯Ti2C2@C78，其具有一个C78(6-)(D3h)笼，该笼忠实地遵循稳定的闭壳电子规则。
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