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Large Gadolinium Nitride Cluster Encapsulated inside a Non-IPR Carbon Cage: A Theoretical Characterization on Gd3N@C78

Authors

  • Tao Yang,

    1. Institute for Chemical Physics and Department of Chemistry, Faculty of Science, Xi'an Jiaotong University, Xi'an 710049 (China), Fax: (+86) 29-8266-8559
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  • Prof. Dr. Xiang Zhao,

    Corresponding author
    1. Institute for Chemical Physics and Department of Chemistry, Faculty of Science, Xi'an Jiaotong University, Xi'an 710049 (China), Fax: (+86) 29-8266-8559
    • Institute for Chemical Physics and Department of Chemistry, Faculty of Science, Xi'an Jiaotong University, Xi'an 710049 (China), Fax: (+86) 29-8266-8559
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  • Le-Sheng Li,

    1. Institute for Chemical Physics and Department of Chemistry, Faculty of Science, Xi'an Jiaotong University, Xi'an 710049 (China), Fax: (+86) 29-8266-8559
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  • Jia-Jia Zheng,

    1. Institute for Chemical Physics and Department of Chemistry, Faculty of Science, Xi'an Jiaotong University, Xi'an 710049 (China), Fax: (+86) 29-8266-8559
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  • Wei-Yin Gao

    1. Institute for Chemical Physics and Department of Chemistry, Faculty of Science, Xi'an Jiaotong University, Xi'an 710049 (China), Fax: (+86) 29-8266-8559
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  • IPR: Isolated-Pentagon Rule

Abstract

original image

Endohedral metallofullerenes: Density functional theory studies reveal that the smallest gadolinium nitride cluster fullerene, Gd3N@C2(22010)[BOND]C78, not only possesses a high kinetic stability but also a high thermodynamic stability. Further investigations on the electronic structure, properties and IR vibrational frequencies expose the important covalent interaction between the metal cluster and the carbon cage.

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