Single-particle Excitation Spectra of C$_{60}$ Molecules and Monolayers

Fei Lin; Erik S. Sorensen; Catherine Kallin; A. John Berlinsky

doi:10.1103/PhysRevB.75.075112

paper

Single-particle Excitation Spectra of C $_{60}$ Molecules and Monolayers

arXiv:cond-mat/0610823 · doi:10.1103/PhysRevB.75.075112

Abstract

In this paper we present calculations of single-particle excitation spectra of neutral and three-electron-doped Hubbard C $_{60}$ molecules and monolayers from large-scale quantum Monte Carlo simulations and cluster perturbation theory. By a comparison to experimental photoemission, inverse photoemission, and angle-resolved photoemission data, we estimate the intermolecular hopping integrals and the C $_{60}$ molecular orientation angle, finding agreement with recent X-ray photoelectron diffraction (XPD) experiments. Our results demonstrate that a simple effective Hubbard model, with intermediate coupling, $U = 4 t$ , provides a reasonable basis for modeling the properties of C $_{60}$ compounds.

6 pages

Single-particle Excitation Spectra of C60​ Molecules and Monolayers

Abstract

Single-particle Excitation Spectra of C $_{60}$ Molecules and Monolayers