Bond order bond polarizability model for fullerene cages and nanotubes.
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.
Hu
Yun Hang
YH
Department of Chemical and Biological Engineering, State University of New York at Buffalo, Buffalo, New York 14260, USA. yhu@buffalo.edu
Ruckenstein
Eli
E