Structural and electronic properties of conducting Cu nanowire encapsulated in semiconducting zigzag carbon nanotubes: A first-principles study

Under the generalized gradient approximation (GGA), the structural and electronic properties of conducting Cu₈ nanowires encapsulated in semiconducting zigzag carbon nanotubes (CNT) have been investigated by using the first-principles projector-augmented wave (PAW) potential within the density function theory (DFT) framework. Among these three Cu₈ wire-encapsulated C cables, (11,0) and (13,0) nanocables are formed endothermically, (14,0) nanocable is formed exothermically. Consequently, it is expected that the thicker Cu wire would be pulled spontaneously into wider nanotubes by forces amounting to a fraction of a nanonewton. The high electrical transport behaviors of the Cu₈-encapsulated C cables coming only from the Cu₈ nanowire indicate the Cu₈-encapsulated C cables can be applicable for the ultralarge-scale integration (ULSI) circuits.