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

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, $U=4t$, provides a reasonable basis for modeling the properties of C${}_{60}$ compounds.

arXiv comment6 pages

References in corpus (5)

• The spectral weight of the Hubbard model through cluster perturbation theory
• Cluster Perturbation Theory for Hubbard models
• Important role of alkali atoms in A4C60
• QMC Calculation of the Electronic Binding Energy in a C60 Molecule
• Theory of the different photoemission spectra of metallic and insulating C60 compounds

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• Zero-temperature magnetic response of small fullerene molecules at the classical and full quantum limit
• Ground state magnetic response of two coupled dodecahedra
• $\mathbf{\Delta }$S${}^z$=2 quantum magnetization discontinuities proportional in number to the spin s in C${}_{60}$: Origin and the role of symmetry