Effect of the continuity of the pi conjugation on the conductance of ruthenium-octene-ruthenium molecular junctions.
The conductance of a family of ruthenium-octene-ruthenium molecular junctions with different pi conjugation are investigated using a fully self-consistent ab initio approach which combines the nonequilibrium Green's function formalism with density functional theory. Our calculations demonstrate that the continuity of the pi conjugation in the contact region as well as along the molecular backbone affects the junction conductance significantly, showing the advantage of using the ruthenium-carbon double bond as the linkage of conjugated organic molecules.
Ning
Jing
J
Key Laboratory for the Physics and Chemistry of Nanodevices, Department of Electronics, Peking University, Beijing 100871, China.
Qian
Zekan
Z
Li
Rui
R
Hou
Shimin
S
Rocha
A R
AR
Sanvito
S
S