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

Jinming Dong, Z. D. Wang, D. Y. Xing, Zbigniew Domański, Paul Erdös, and P. Santini
Phys. Rev. B 54, 13611 – Published 15 November 1996
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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.

  • Received 20 March 1996

DOI:https://doi.org/10.1103/PhysRevB.54.13611

©1996 American Physical Society

Authors & Affiliations

Jinming Dong

  • Department of Physics and National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210008, People's Republic of China

Z. D. Wang

  • Department of Physics, University of Hong Kong, Pokfulam Road, Hong Kong

D. Y. Xing

  • Department of Physics and National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210008, People's Republic of China

Zbigniew Domański, Paul Erdös, and P. Santini

  • Institute of Theoretical Physics, University of Lausanne, CH-1015, Lausanne, Switzerland

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Vol. 54, Iss. 19 — 15 November 1996

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