Polaron states in a linear chain of fullerenes have been investigated using the Su-Shriffer-Heeger model supplemented by the Hubbard on-site Coulomb energy. The model is solved numerically within the adiabatic approximation. In this study, the electron charge distribution over the molecular surface, Jahn-Teller distortions of bonds between carbon atoms, and the density of electron states have been calculated self-consistently for a linear chain of C60 molecules with one extra electron or hole. It is shown that the structure of an electron or hole polaron in the chain differs from the structure of the polaron in a single molecule. These distinctions are caused by both the conjugation of π electrons on the nearest-neighbor molecules and electron-electron correlation. Finally, the critical value of the intermolecular hopping integral for the existence of a self-trapped charge carrier due to the lattice distortion has been determined.
|Physical Review B - Condensed Matter and Materials Physics
|出版済み - 2003 4月