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

被引：12
|
作者：
Yang, Tao [1 ,2 ]
Zhao, Xiang [1 ,2 ]
Li, Le-Sheng [1 ,2 ]
Zheng, Jia-Jia [1 ,2 ]
Gao, Wei-Yin [1 ,2 ]
机构：
[1] Xi An Jiao Tong Univ, Inst Chem Phys, Fac Sci, Xian 710049, Peoples R China
[2] Xi An Jiao Tong Univ, Dept Chem, Fac Sci, Xian 710049, Peoples R China
来源：
CHEMPHYSCHEM | 2012年 / 13卷 / 02期
基金：
中国国家自然科学基金;
关键词：
density functional calculations; electronic structure; fullerenes; gadolinium; thermodynamic stability; ENDOHEDRAL FULLERENES; TITANIUM-CARBIDE; M3N-AT-C-2N M; METALLOFULLERENES; SC; CLUSTERFULLERENES; APPROXIMATION; SC3N-AT-C-78; TI-2-AT-C-80; RELAXIVITY;
D O I：
10.1002/cphc.201100767
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Endohedral metallofullerenes: Density functional theory studies reveal that the smallest gadolinium nitride cluster fullerene, Gd3N@C 2(22010)-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. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
引用
收藏
页码：449 / 452
页数：4
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