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The transport properties of Li@B24N24 metallofullerene bridging two Au contacts are studied with a combined density functional theory and the non-equilibrium Green’s-function technique. Our calculated results show that the conductance of Li@B24N24 nanocage is generally higher than that of the undoped B24N24 molecule. We calculated the current–voltage characteristics for positive and negative bias...
Using non-equilibrium Green’s function and first-principles calculations we study structural, electronic, and transport properties of Fe8C12 met-car cluster sandwiched between two Au (1 0 0) electrodes. Several orientations were considered for the cluster attached to the gold surface and full structural optimization has been performed for the whole two-probe system. It was found a large current value...
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