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.
Effects of end group functionalization and level alignment on electron transport in molecular devices
Gunn Kim, Shuchun Wang, Wenchang Lu, Marco Buongiorno Nardelli, J. Bernholc; Effects of end group functionalization and level alignment on electron transport in molecular devices. J. Chem. Phys. 14 January 2008; 128 (2): 024708. https://doi.org/10.1063/1.2822180
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