237 citations · 590 across the 5 of their papers we have counts for
5 papers
Models of Electrodes and Contacts in Molecular Electronics
San-Huang Ke, Harold U. Baranger, Weitao Yang
Bridging the difference in atomic structure between experiments and theoretical calculations and exploring quantum confinement effects in thin electrodes (leads) are both important…
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…
Electron Transport Through Molecules: Self-consistent and Non-self-consistent Approaches
San-Huang Ke, Harold U. Baranger, Weitao Yang
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under…