Ground state and excitations in polyacetylene

Publisher Website
Google Scholar
Abstract
The total energy of a system of electrons in a one-dimensional lattice is minimised numerically, taking into account the effect of electron-lattice interaction. The ground state and the excited stable configurations for various numbers of electrons are determined. There are solitonic and polaronic states with features that are characteristic for the solutions of the corresponding continuum model. The stable configurations of the system in the presence of impurities are investigated as well. It is shown that, besides solitons, charged and neutral impurities also exist. The dynamics of the charge transport in such a situation is considered. The variation of the electronic structure with doping is calculated. In contrast to what is shown by the experimental data, which suggest a semiconductor-metal transition in polyacetylene at a concentration y approximately=7% of dopants, the electronic structure of the system analysed shows a very deep pseudo-gap at the Fermi level even at y=12%.

This publication has 14 references indexed in Scilit: