期刊
DIAMOND AND RELATED MATERIALS
卷 16, 期 12, 页码 2145-2149出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.diamond.2007.10.019
关键词
fullerenes; defects; electrical properties
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.
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