Abstract
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 C 20F 20 cage sandwiched between two bulk gold electrodes. The results show that the electrical conductivity of the endohedral complex Li@C 20F 20 becomes better than that of the empty C 20F 20 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 C 20F 20 cage. The mechanism for the negative differential resistance behavior of Li@C 20F 20 is suggested.
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