title: Effects of end group functionalization and level alignment on electron transport in molecular devices.
abstract: The effect of metal-molecule coupling on electron transport is examined in the prototypical case of alkane chains sandwiched between gold contacts and bridged by either amine or thiol groups. The results show that end group functionalization plays a crucial role in controlling electron transport, and that the symmetries and spatial extent of orbitals near the Fermi level control the conductivity rather than the strength of the bonding. For amine/Au and thiol/Au junctions, a crossover in conductivity with increasing bias is predicted.
authors.affiliation: Center for High Performance Simulation and Department of Physics, North Carolina State University, Raleigh, North Carolina 27695-7518, USA.
authors.forename: Gunn
authors.initials: G
authors.lastname: Kim
authors.forename: Shuchun
authors.initials: S
authors.lastname: Wang
authors.forename: Wenchang
authors.initials: W
authors.lastname: Lu
authors.forename: Marco
authors.initials: M
authors.lastname: Buongiorno Nardelli
authors.forename: J
authors.initials: J
authors.lastname: Bernholc