Di-lanthanide encapsulated into large fullerene C100: a DFT survey

Tao Yang; Xiang Zhao; Shigeru Nagase

doi:10.1039/C0CP01840F

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Di-lanthanide encapsulated into large fullerene C₁₀₀: a DFT survey†

Tao Yang,^a Xiang Zhao*^a and Shigeru Nagase^b

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* Corresponding authors

^a Institute for Chemical Physics and Department of Chemistry, Xi'an Jiaotong University, Xi'an 710049, 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 444-8585, Japan

Abstract

Quantum chemical calculations combined with statistical thermodynamic computations expose the electronic structure and high thermodynamic stability of Dy₂@C₁₀₀, a D₅-symmetric endohedral metallofullerene.

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Article information

DOI: https://doi.org/10.1039/C0CP01840F
Article type: Communication
Submitted: 16 Sep 2010
Accepted: 14 Dec 2010
First published: 13 Jan 2011

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Phys. Chem. Chem. Phys., 2011,13, 5034-5037

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Di-lanthanide encapsulated into large fullerene C₁₀₀: a DFT survey

T. Yang, X. Zhao and S. Nagase, Phys. Chem. Chem. Phys., 2011, 13, 5034 DOI: 10.1039/C0CP01840F

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