First-Principles Study of Electronic Transport Properties of Dodecahedrane C_(20)H_(20) and Its Endohedral Complex Li@C_(20)H_(20)

摘要

The charge transport properties of the dodecahedrane C2nH2o molecule and its endohedral complex Li@C_(20)H_(20) are studied using density functional nonequilibrium Green's function method. Their zero bias equilibrium conductances and characteristics of current-voltage curves are first determined. The I-V curves under finite bias voltage confirm that the electrical conductivity will be improved by inserting the Li atom into the C_(20)H2O molecule. The present results also show that the hydrogen atoms outside of the molecule are not beneficial to the electronic transport. Some potential applications of these two molecules are suggested.