Non-IPR endohedral fullerene Yb@C76: density functional theory characterization

Tao Yang; Xiang Zhao; Qian Xu; Caihua Zhou; Ling He; Shigeru Nagase

doi:10.1039/C1JM12230D

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Non-IPR endohedral fullerene Yb@C₇₆: density functional theory characterization†

Tao Yang,^a Xiang Zhao,*^a Qian Xu,^a Caihua Zhou,^a Ling He^a and Shigeru Nagase^b

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* 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

Abstract

With a combined methodology of quantum chemistry and statistical mechanics, two Yb@C₇₆ isomers are disclosed to possess novel fullerene structures which contain one pair of adjacent pentagons and are related by a single Stone–Wales transformation.

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Article information

DOI: https://doi.org/10.1039/C1JM12230D
Article type: Communication
Submitted: 19 May 2011
Accepted: 23 Jun 2011
First published: 11 Jul 2011

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J. Mater. Chem., 2011,21, 12206-12209

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Non-IPR endohedral fullerene Yb@C₇₆: density functional theory characterization

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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Journal of Materials Chemistry