Effect of Electron-Electron Interactions on the Charge Carrier Transitions in trans-Polyacetylene

Details Effect of Electron-Electron Interactions on the Charge Carrier Transitions in trans-Polyacetylene Effect of Electron-Electron Interactions on the Charge Carrier Transitions in trans-Polyacetylene

2009-10-14

arxiv.org/abs/0910.2548v2

J. Phys. Chem. A, 2010, 114 (17), pp 5439-5444.

Physics

Condensed Matter

Materials Science

Scientific paper

By employing a newly developed dynamical simulation method, which is a combination of classical molecular dynamics (MD) and the adaptive time-dependent density matrix renormalization group (TDDMRG), we investigate the dynamics of charge carrier transitions in trans-polyacetylene (PA) with the inclusion of both electron-phonon and electron -electron interactions. The calculations are performed within a modified Su-Schrieffer-Heeger (SSH) model in which electron-electron interactions are taken into account via the combination with extended Hubbard model (EHM). We find that removing an electron from a trans-PA chain bearing a positively charged polaron leads to the formation of a pair of charged solitons. Furthermore, we study the effect of electron-electron interactions on such charge carrier transitions in trans-PA. Our results show that increasing the on-site Coulomb interaction U and the nearest-neighbor Coulomb repulsion V will not change the qualitative behavior of the transition from a polaron to a soliton pair in the evolution process but will quantitatively reduce the moving velocities of the both formed solitons significantly and change the conditions for the soliton collisions.

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