Direct approach for the electron transport through molecules.
A very simple, straightforward, and easy to implement fully ab initio procedure for the determination of current-voltage characteristics in molecular junctions is presented. Application of this procedure predicts reasonably well the experimental findings for low bias voltages of a break junction experiment and can help us to characterize its geometry.
Ortiz
Diego O
DO
Department of Chemical Engineering, Texas A&M University, College Station, Texas 77843-3122, USA.
Seminario
Jorge M
JM