Ab initio and Theoretical Study on Electron Transport through Polyene Junctions in between Angled-cut Carbon Nanotubes

We investigate the surface Green’s function and layer-by-layer local density of states (LDOS) of the armchair carbon nanotube (CNT) leads from the rim into the bulk tube. We find the 3-layercycle oscillation of the cross-cut cases, and that the angled-cut cases, exhibiting a zigzag rim at the cut, possess not only the oscillation, but also evanescent edge states that decay into the bulk tube. We study the single-polyene and two-polyene molecular junctions bridging the angled-cut armchair CNT leads, with both ab initio and tight-binding model approaches, and look into the interference effect between effective transport channels.