Localization, Delocalization, and Molecular Conductance

Theoretical investigation has been performed on electron transport properties of trans- Butadiene molecules sandwiched between two gold surfaces. The role of linkage in the conduction properties of the molecular wire of different linkers such as sulfur, CS, and SH have been investigated and the charge transfer across the metal–molecule and bonding nature at the interfacial contact are illustrated by natural bond orbitalanalysis.The dependence of the molecular electronic structure of the gold–molecule complexes on the external electric field has been also studied.The electronic conduction has been analyzed from the change in the shape of molecular orbitals and the evolution of the HOMO– LUMO gap of the molecule-gold complexes under the influence of the electric filed.

کلیدواژه ها:

Trans- butadiene ، Gold cluster ، Molecular wire ، Nanowire