Ab initio investigations of diphenylacetylene molecular wire under the interaction of external electric field

Theoretical investigation has been per formed on electron transport properties of diphenylacetylene based molecules sandwiched between four Geometry metal Au clusters. Linker such SH have been considered to study the role of linkage in the conduction proper ties of the molecular wire. 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.