Theoretical Study of the Electron Transport through Aromatic Molecular Wires with Different Aromatic Rings

Abstract

Designing molecular systems for molecular electronics or for solar energy conversion that are capable of moving charge efficiently over long distances through molecular bridges requires a fundamental understanding of electron transport in donor-bridge-acceptor systems. In this paper theoretical investigation was performed on electron transport properties of 4-amino 4-nitro biphenyl (DBA-based molecule that was sandwiched between two gold surfaces). Dependence of the molecular electronic structure of the gold-molecule complex on the external electric field was studied, too. On the other hand, the electronic conduction was analyzed from the change in the shape of molecular orbital and the evolution of the highest occupied-lowest occupied molecular orbitals gap of the gold-molecule complex under the influence of the electric field. Values of potential barrier that were determined experimentally and the obtained results are reported in this paper.