Dipole polarizabilities of trimetallic nitride endohedral fullerenes M3N@C2n (M = Sc and Y; 2n=68-98)

被引：6
作者：
He, Jiangang [1 ]
Wu, Kechen [1 ]
Sa, Rongjian [1 ]
Li, Qiaohong [1 ]
Wei, Yongqin [1 ]
机构：
[1] Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Grad Sch, Fuzhou 350002, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2009年 / 475卷 / 1-3期
关键词：
CORRECT ASYMPTOTIC-BEHAVIOR; CORRELATION-ENERGY; INTERACTION-MODEL; ELECTRON-GAS; DENSITY; APPROXIMATION; CLUSTERS; C-60; MOLECULES; FAMILY;
D O I：
10.1016/j.cplett.2009.05.010
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：
The electronic structures and static dipole polarizabilities of M3N@C-2n fullerenes (M = Sc and Y; 2n = 68-98) were studied by using density functional theory. Unlike nonmetal endohedral fullerenes, M3N@C-2n show smaller static dipole polarizabilities than the corresponding C-2n ones do. It is because the induced electric field of carbon cages is reduced by inserting M3N cluster. The mean dipole polarizabilities of M3N@C-2n fullerenes were found to correlate closely to their chemical hardness and electron delocalization volume. The refractive indexes of the face-centered-cubic crystals assembled by M3N@C-2n fullerenes were also estimated. (c) 2009 Elsevier B.V. All rights reserved.
引用
收藏
页码：73 / 77
页数：5
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