engleski

Controlling the conductance of pi-conjugated molecules

We performed series of calculations of the conductance of certain classes of pi-conjugated molecules. We used a full self-consistent ab initio method based on the density functional theory and nonequilibrium Green's function technique. In the low bias regime we found that the conductance in Tour wires and OPV molecules, shows the decrease proportional to the number of benzene rings in the molecule and nonlinearity with the length of the molecule.

conductance; dft; molecular junctions; oligomer

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