Quantum transport through C48N12 based atomic devices

J Chem Phys. 2006 Mar 21;124(11):114702. doi: 10.1063/1.2174879.

Abstract

We report numerical calculations on the quantum transport through C48N12 based devices from first principles. We find that the transport properties are very sensitive to orientations of the molecules to the electrode. Different orientations can give rise to semiconducting to metallic behaviors. Our results show that the charge transfer which can be tuned by the gate voltage plays an important role in determining the transport properties. By varying the gate voltages, the transport properties can be changed from semiconducting to metallic behaviors and thereby magnifying effect can be achieved.