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

页码：73 / 77

页数：5

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