Electronic transport through Li@C^sub 59^X (X = B or N) molecular junctions

A theoretical study of quantum transport through Li@C^sub 59^X (X = B or N) molecular junction is presented by applying Keldysh nonequilibrium Green's function formalism. The effects of doped atom, size quantization and position of Lithium on electronic transport are considered. By incorporating an extra atom at center of fullerene molecule, it is possible to control current in loops and hence the progress of transport. At low applied voltage (-1 to 1 V), doping and quantum confinement of the encaged atom in fullerene increase current. Also coupling through N atoms as compared to coupling through B atoms increases it more.