Theoretical study on the smallest endohedral metallofullerenes: TM@C 20 (TM = Ce and Gd)

The structure, electronic property, and infrared spectroscopy of endohedral metallofullerenes TM@C 20 (TM = Ce and Gd) have been systematically investigated with the aid of the hybrid DFT‐B3LYP functional. It is found that in the endohedral metallofullerenes the average CC bond lengths are obvious...

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Published in:International journal of quantum chemistry 2011-11, Vol.111 (14), p.3786-3792
Main Authors: Wu, Julong, Sun, Zhicheng, Li, Xiaojun, Ma, Bing, Tian, Maosheng, Li, Shirong
Format: Article
Language:English
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Summary:The structure, electronic property, and infrared spectroscopy of endohedral metallofullerenes TM@C 20 (TM = Ce and Gd) have been systematically investigated with the aid of the hybrid DFT‐B3LYP functional. It is found that in the endohedral metallofullerenes the average CC bond lengths are obvious longer than those of empty cage. The frontier orbital analyses show that the endohedral metallofullerene Gd@C 20 has the high‐thermodynamic stability. Natural population analysis also tells us that only in the Ce@C 20 , the Ce atom acts as an electron acceptor with the negative charges, and the 4f orbitals of Ce and Gd atoms have a significant contribution in the formation of chemical bonding. Additionally, the analyses of harmonic vibrational frequencies reveal that when the TM atoms are encapsulated into the C 20 cage, the strongest absorption peaks are characterized by a mixture of TM−C bending and CC stretching vibrations. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.22908