Bond order bond polarizability model for fullerene cages and nanotubes.
Bond order bond polarizability model for fullerene cages and nanotubes.
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DOI：
10.1063/1.2133737
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发表时间：
2005-12
期刊：
影响因子：
--
通讯作者：
Y. Hu;E. Ruckenstein
中科院分区：
文献类型：
--
作者：
Y. Hu;E. Ruckenstein
It is still a challenge to accurately calculate the polarizabilities of large fullerene cages and nanotubes. In this paper, a simple bond order bond polarizability relationship for carbon was found, which allowed us to apply the bond polarizability model to any pentagon isolation rule (PIR) fullerene (cage or nanotube). Following this approach, the following simple equation, alpha=1.262n, was obtained relating the static dipole polarizability (alpha) of PIR fullerenes (cages or closed nanotubes) to their number (n) of carbon atoms. Furthermore, it was shown that the polarizabilities of C60 and C70, calculated on the basis of this model, are in excellent agreement with those obtained experimentally and by density-functional theory calculations.
