Bond order bond polarizability model for fullerene cages and nanotubes
作者： Yun Hang Hu , Eli Ruckenstein
DOI: 10.1063/1.2133737
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摘要: It is still a challenge to accurately calculate the polarizabilities of large fullerene cages and nanotubes. In this paper, simple bond order polarizability relationship for carbon was found, which allowed us apply model any pentagon isolation rule (PIR) (cage or nanotube). Following approach, following equation, α=1.262n, obtained relating static dipole (α) PIR fullerenes (cages closed nanotubes) their number (n) atoms. Furthermore, it shown that C60 C70, calculated on basis model, are in excellent agreement with those experimentally by density-functional theory calculations.
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