Non-IPR endohedral fullerene Yb@C76: density functional theory characterization†
Abstract
With a combined methodology of quantum chemistry and statistical mechanics, two Yb@C76 isomers are disclosed to possess novel
* Corresponding authors
a
Institute for Chemical Physics and Department of Chemistry, Faculty of Science,, Xi'an Jiaotong University, Xi'an, China
E-mail:
xzhao@mail.xjtu.edu.cn
Fax: +86 29 8266 8559
Tel: +86 29 8266 5671
b Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Okazaki, Japan
With a combined methodology of quantum chemistry and statistical mechanics, two Yb@C76 isomers are disclosed to possess novel
T. Yang, X. Zhao, Q. Xu, C. Zhou, L. He and S. Nagase, J. Mater. Chem., 2011, 21, 12206 DOI: 10.1039/C1JM12230D
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