Effect of molecular bending and foreign molecules on electronic properties of molecular junctions

Abstract We have investigated the charge transport properties of molecular junction using density functional theory in combination with the non-equilibrium Green's function. The charge transport behaviour and change in electronic properties of the molecular junctions formed by bending CNTs is explained by analysing molecular projected self-consistent Hamiltonian, projected density of state, transmission eigen channel, and transmission spectra. The system we used for investigation is consisting of CNTs (3, 3), & (3, 0) with conducting electrodes of Au. Because of the gradual loss in overlapping of the molecular orbitals due to bending processes the conductance decreases. The work also reveals that H 2 O significantly affects the conductance of the bent CNTs by interacting with the orbitals of the CNTs and shifting orbital energies, closer to the Au Fermi energy.