First-principles study on transport property of peapods

The electron transport properties of a (10,10) carbon nanotube (CNT) and a peapod [C60@(10,10)CNT] suspended between Au(111) electrodes are investigated by first-principles calculations based on density functional theory. The contribution of the triply degenerate t1u orbitals of the encapsulated C60 molecule inside the CNT is discussed, and it is revealed that the conductance spectrum of the peapod is similar to that of the CNT except slightly above the Fermi level. One of the triply degenerate t1u orbitals does not contribute to electron transport, while the others form transport channels, resulting in higher conductance than that of the CNT in several energy ranges above the Fermi level.

► First-principles study on electron transport property of carbon nanotube and peapod.
► The conductance spectrum of the peapod is similar to that of carbon nanotube.
► t1u orbitals of the encapsulated C60 contribute to electron transport.