A simple, yet accurate solution of the electron-phonon coupling problem in C60 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 sp2+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 C60-, and multiple satellite peaks in the corresponding photoemission reaction. Theory provides an accurate account of the experimental findings.
Breda, N., Broglia, R., Colo, G., Roman, H., Alasia, F., Onida, G., et al. (1998). Electron-phonon coupling in charged buckminsterfullerene. CHEMICAL PHYSICS LETTERS, 286(3-4), 350-354 [10.1016/S0009-2614(98)00131-6].
Electron-phonon coupling in charged buckminsterfullerene
Roman H. E.;
1998
Abstract
A simple, yet accurate solution of the electron-phonon coupling problem in C60 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 sp2+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 C60-, and multiple satellite peaks in the corresponding photoemission reaction. Theory provides an accurate account of the experimental findings.
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