Electron-Phonon Coupling in Charged Buckminsterfullerene

TL;DR

This paper presents a simple, accurate method for calculating electron-phonon coupling in C60 fullerenes using ab-initio derived electronic densities and hybridized orbitals, successfully explaining experimental observations.

Contribution

It introduces a new parametrization approach for the ground state electronic density to efficiently determine electron-phonon coupling constants in C60.

Findings

Accurately predicts Jahn-Teller effects in C60^-

Explains satellite peaks in photoemission spectra

Aligns well with experimental data

Abstract

A simple, yet accurate solution of the electron-phonon coupling problem in C_{60} is presented. The basic idea behind it is to be found in the parametrization of the ground state electronic density of the system calculated making use of ab-initio methods, in term of sp$^{2+x}$ hybridized orbitals. This parametrization allows for an economic determination of the deformation potential associated with the fullerene's normal modes. The resulting electron-phonon coupling constants are used to calculate Jahn-Teller effects in C_{60}^-, and multiple satellite peaks in the corresponding photoemission reaction. Theory provides an accurate account of the experimental findings.