237 citations · 590 across the 5 of their papers we have counts for
3 papers · 1 filter
Electron Transport Through Molecules: Gate Induced Polarization and Potential Shift
San-Huang Ke, Harold U. Baranger, Weitao Yang
We analyze the effect of a gate on the conductance of molecules by separately evaluating the gate-induced polarization and the potential shift of the molecule relative to the leads…
Contact Atomic Structure and Electron Transport Through Molecules
San-Huang Ke, Harold U. Baranger, Weitao Yang
Using benzene sandwiched between two Au leads as a model system, we investigate from first principles the change in molecular conductance caused by different atomic structures arou…
Molecular Conductance: Chemical Trends of Anchoring Groups
San-Huang Ke, Harold U. Baranger, Weitao Yang
Combining density functional theory calculations for molecular electronic structure with a Green function method for electron transport, we calculate from first principles the mole…