Bulletin of the American Physical Society
APS March Meeting 2010
Volume 55, Number 2
Monday–Friday, March 15–19, 2010; Portland, Oregon
Session C1: Poster Session I (2:00 pm - 5:00 pm)
Monday, March 15, 2010
Room: Exhibit CD
Abstract ID: BAPS.2010.MAR.C1.29
Abstract: C1.00029 : New conduction mechanism in doped trans-polyacetylene through soliton-bipolaron transition
Preview Abstract Abstract
By considering the independent movement of a soliton and an anti-soliton in a periodic boundary condition, a new mechanism arises for soliton motion. First, the soliton (anti-soliton) moves while the anti-soliton (soliton) remains pinned by the ion. The soliton and anti-soliton then form a locally stable bipolaron. From this local minimum, the bipolaron can dissociate into its original soliton/anti-soliton pair, with one remaining pinned and the other moving towards an empty ion site. This mechanism has lower energy than when considering the motion of a single soliton in a periodic boundary condition. Energies were calculated using an SSH model with an added Coulombic interaction between each CH site and positive ions in a regular lattice. The model was treated in the Hartree Fock approximation and transition points calculated through the nudged elastic band (NEB) method.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2010.MAR.C1.29
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