Designing Efficient Donor-Bridge-Acceptor Type of Molecules for nanowire and Molecular Electronics through Computational Methods

Present developments in the field of nanomaterials chemistry show that, though inorganic nanomaterials are still the choices for many devices, interest in organic nanomaterials are growing day-by-day in view of their adaptability to various kinds of applications. Our studies deals with the molecular wires studies of some D-B-A type of molecules where the bridge is an allenic bridge. These bridges have some interesting features like, break in conjugation due to the presence of mutually orthogonal orbitals. So, in this chapter, a detailed structure property correlation study has been carried out with the above mentioned molecule in considering various D/A effects, increase in conjugation (inside and outside the allenic bridge) effects. Theoretical investigation has been carried out on electron transport properties of gold surface. In order to study the role of linkage in the conduction properties of molecular wire, different linkers such as nitrogen, oxygen, NO2 and NH2 have been considered. The electronic conduction has been analyzed from the change in the shape of molecular orbitals and the evolution of the HOMO– LUMO gap of molecule-gold complexes under the influence of the electric filed.

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