Study of the polarizability of fullerenes with a monopole-dipole interaction model

被引：19

作者：

Langlet, R. ^{[1
]}

Mayer, A. ^{[1
]}

Geuquet, N. ^{[1
]}

Amara, H. ^{[1
]}

Vandescuren, M. ^{[1
]}

Henrard, L. ^{[1
]}

Maksimenko, S. ^{[2
]}

Lambin, Ph. ^{[1
]}

机构：

[1] Univ Namur, FUNDP, Dept Phys, B-5000 Namur, Belgium

[2] Belarusian State Univ, Inst Nucl Problems, Minsk 220050, BELARUS

来源：

关键词：

fullerenes; defects; electrical properties;

D O I：

10.1016/j.diamond.2007.10.019

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Static dielectric properties of some fullerenes and fullerene-based molecules are studied using a Gaussian renormalized monopole-dipole interaction model. Many kinds of molecules have been constructed on the computer: fullerenes with icosahedral shape, Stone-Wales rounded fullerenes, and carbon onions constructed with these two types of fullerenes. The geometry optimization has been performed with the second-generation reactive empirical bond order potential energy [D.W. Brenner, J. Phys. Condens. Matter 14 (2002) 783]. As expected, the molecular polarizability of spherical and icosahedral fullerenes is found to vary linearly with the cube of their mean radius. The contribution of internal layers in multi-shell onions is very small due to a strong screening. The presence of defects in spherical fullerenes decreases the atomic density and the screening effects between atoms, which yields a slight increase of the dielectric response. Some examples of peanut-shape fullerenes, which have been observed experimentally, are also considered. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：2145 / 2149

页数：5

共 14 条

[1] EMPIRICAL CHEMICAL PSEUDOPOTENTIAL THEORY OF MOLECULAR AND METALLIC BONDING [J].