Current through fullerenes with calcium atom encapsulated

Abstract

A theoretical study of quantum transport through Ca@C 60 or Ca 2+ @C 60 molecules is considered by using the non-equilibrium Green's function (NEGF) formalism. The effects of gate and bias voltages, encapsulation, position and displacement of ion into the cage are important factors in endohedral molecular junction that are considered in the calculations of our study. The current value against the bias voltage, independent of the contacts strength, decreases when the calcium atom lies far from the cage center. Also, negative differential resistance (NDR) behavior is observed when it is in center of fullerene.