Energy spectrum and optical properties of C{sub 74} fullerene within the Hubbard model
The energy spectrum and the optical absorption spectrum of C{sub 74} fullerene are calculated within the Hubbard model with regard to strong Coulomb correlations. It is shown that, due to the strong correlations, the energy spectrum is split into two 5.732 eV wide Hubbard subbands. The gap between these subbands is the gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) and is equal to 1.268 eV. From the energy spectrum obtained, the optical absorption spectra of both pure fullerene and M@C{sub 74} metal fullerenes, where M is a metal of valence 1, 2, 3, or 4, are calculated. For M = Ca, Sr, Ba, or Eu, the optical absorption spectrum at wavelengths λ < 1000 nm well agrees with experimental data.
- OSTI ID:
- 22309099
- Journal Information:
- Journal of Experimental and Theoretical Physics, Vol. 119, Issue 5; Other Information: Copyright (c) 2014 Pleiades Publishing, Inc.; This record replaces 46015272; Country of input: International Atomic Energy Agency (IAEA); ISSN 1063-7761
- Country of Publication:
- United States
- Language:
- English
Similar Records
Optical properties of fullerene-based materials
Development of Low Energy Gap and Fully Regioregular Polythienylenevinylene Derivative