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[5,6]-Heterofullerene-like C58Ge: odd atoms assembling a cage.

作者信息

Liu Feng-Ling

机构信息

College of Chemistry, Chemical Engineering and Materials Science, Engineering Research Center of Pesticide and Medicine, Ministry of Education, Shandong Normal University, Jinan, 250014, People's Republic of China.

出版信息

Phys Chem Chem Phys. 2007 Aug 7;9(29):3872-6. doi: 10.1039/b704510g. Epub 2007 May 29.

DOI:10.1039/b704510g
PMID:17637979
Abstract

Density functional calculations and structural minimization techniques have been employed to characterize the structural and electronic properties of [5,6]-heterofullerene-like C(58)Ge. The heterofullerene molecule has an odd number of atoms on the skeleton of the cage and is a novel molecule. The vibrational frequencies of the molecule have been calculated at the B3LYP/3-21G level of theory. The absence of imaginary vibrational frequency confirms that the molecule corresponds to a true minimum on the potential energy hypersurface. Its heat of formation was estimated in this study. Since the symmetry of the molecule of [5,6]-heterofullerene-like C(58)Ge is C(2), it is a chiral molecule.

摘要

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