Effect of the encapsulation of Li atom on the electronic transport properties of C20F20 cage

Carrying out theoretical calculations using a self-consistent ab initio approach that combines the non-equilibrium Green′s function formalism with density functional theory, we investigate the effect of the center encapsulation of Li atom on the electronic transport properties of C20F20 cage sandwiched between two bulk gold electrodes. The results show that the electrical conductivity of the endohedral complex Li@C20F20 becomes better than that of the empty C20F20 in the bias voltages ranging from 0 to 1.2 V. The novel negative differential resistance behavior in the I-V characteristic curves can be observed by inserting Li atom into C20F20 cage. The mechanism for the negative differential resistance behavior of Li@C20F20 is suggested.