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Large Gadolinium Nitride Cluster Encapsulated inside a Non‐IPR Carbon Cage: A Theoretical Characterization on Gd 3 N@C 78
Author(s) -
Yang Tao,
Zhao Xiang,
Li LeSheng,
Zheng JiaJia,
Gao WeiYin
Publication year - 2012
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201100767
Subject(s) - gadolinium , fullerene , cluster (spacecraft) , nitride , covalent bond , carbon fibers , cage , chemistry , characterization (materials science) , density functional theory , endohedral fullerene , electronic structure , metal , chemical stability , materials science , crystallography , computational chemistry , nanotechnology , computer science , organic chemistry , combinatorics , mathematics , composite number , layer (electronics) , composite material , programming language
Endohedral metallofullerenes: Density functional theory studies reveal that the smallest gadolinium nitride cluster fullerene, Gd 3 N@ C 2 (22010)C 78 , 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.