Low-energy excitations of a linearly Jahn-Teller coupled orbital quintet

Abstract

The low-energy spectra of the single-mode h⊗(G+H) linear Jahn-Teller model is studied by means of exact diagonalization. Both eigenenergies and photoemission spectral intensities are computed. These spectra are useful to understand the vibronic dynamics of icosahedral clusters with partly filled orbital quintet molecular shells, for example C60 positive ions.

General treatment of the multimode Jahn–Teller effect: study of fullerenecations

“…54 Many studies have been devoted to fully understand these distortions and properties arising from them. 3,30,[54][55][56][57][58][59] It is noteworthy to mention that high interest in preparing hole-doped C 60 compounds [60][61][62][63] is due to the remarkable characteristics expected [64][65][66] in these materials. Therefore, we have chosen C 60 + to show the utilities of both MD-DFT and IDP approaches, and to compare it with the interaction mode approach.…”

“…In order to make a comparison, we refer to the work of Manini et al, 55 where coefficients are obtained in a way similar to the interaction mode approach, and are considered to be the benchmark results for this system. [56][57][58] Based on the DFT calculations, using the LDA functional, Manini et al, 55 determined the linear vibronic interactions of all the JT active modes to the h u HOMO of the neutral C 60 . The calculated constants were used to predict the photo-emission spectrum of C 60 and excellent agreement with experiment was found.…”