Correlation effects on electronic and optical properties of a C60 molecule: A variational Monte Carlo study

Abstract

The electronic and optical properties of the neutral C60 molecule are investigated in the extended Su-Schrieffer-Heeger model including a Hubbard-type on-site interaction by the variational Monte Carlo (VMC) method. The optical energy gap Eg of the molecule and the energies of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) have been calculated as functions of the Hubbard interaction strength U divided by the hopping constant t. It is found that the energy of both the HOMO and LUMO levels increase almost equally with increase of U/t, so that the Hubbard term U/t has only a weak effect on Eg for intermediate interaction strengths (U/t<5). This is significantly different from the situation in conducting polymers. Pair-binding energies in the singlet and triplet states have also been calculated by the VMC method for nondimerized molecules, and a comparison has been made with the results obtained by perturbation theory. © 1996 The American Physical Society.