NUMERICAL APPLICATION OF THE RECURSION METHOD TO THE ELECTRONIC STRUCTURE OF C60

Abstract

The recursion method is applied to study the electronic structure of a neutral C 60 molecule by numerically computing the density of states (DOS). A tight-binding Hamiltonian which considers the s and p valence electrons of carbon is used, and the coupling between orbitals is described by Harrison’s hopping formula. We obtain the overall molecular energy spectrum. The sequence orders and the degeneracies of π state levels, obtained when considering a mixture of the orbitals, agree well with those from the analytical method. We find that the inclusion of a nonzero next-nearest-neighbor hopping and even the inclusion of a nonzero next-next-nearest-neighbor hopping do not destroy icosahedral symmetry.