Dipole polarizabilities of noble gas endohedral fullerenes

被引：49

作者：

Yan, Hong ^{[1
,2
]}

Yu, Shengping ^{[1
]}

Wang, Xin ^{[1
]}

He, Yang ^{[2
]}

Huang, Wen ^{[2
]}

Yang, Mingli ^{[2
]}

机构：

[1] Sichuan Univ, Fac Chem, Chengdu 610064, Peoples R China

[2] Sichuan Univ, W China Hosp, W China Med Sch,State Key Lab Biotherapy, Inst Nanobiomed Technol & Membrane Biol, Chengdu 610041, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 456卷 / 4-6期

基金：

中国国家自然科学基金;

关键词：

D O I：

10.1016/j.cplett.2008.03.046

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：

First-principles calculations were performed on the polarizabilities of noble gas endohedral complexes, X@C-60 ( X = He-Kr). The polarizability of X@C-60 increases from He-Kr, but is distinctly smaller than the sum of the X atoms and C-60, unlike many other non-bonded systems for which an additive rule holds. Compared to C-60, the increased polarizabilities in X@C-60 are mainly from the enhanced charge transfer contribution of the cage and the local polarization of the interior X atoms, though the interior atoms are found less polarized than the corresponding free ones. (c) 2008 Elsevier B. V. All rights reserved.

引用

页码：223 / 226

页数：4

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