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

Abstract

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. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.