Numerical study of electronic density of states and conductance of a molecular wire coupled with an external molecule

There is a great interest in the electronic properties of conjugated polymers. Numerous works on the electronic and conduction properties of single-chain conjugated polymers have been published. From an electronic conduction point of view, these systems are quasi-one dimensional. The aim of this paper is to try to investigate corresponding properties in conducting polymers in higher of one-dimension. We study the electronic properties of a polyacetylene chain connected to other molecules. The effect of the size of the molecule and the strength of the coupling to the molecular wire is investigated. The results show that with the increase of the strength of the molecular wire/molecule coupling, the band gap of the system decreases and causes high electronic conduction.