Atomic-Scale Simulation of the Contact Behavior and Mechanism of the SWNT–AgNW Heterostructure

Abstract

We investigated the interfacial contact behavior of the side-to-side biaxial heterostructure between carbon nanotubes and silver nanowires on an atomic scale. The nanotubes can move along the nanowire periphery and keep pace with the silver nanowires, and in some cases, a collapse occurs and quickly creates a domino effect that readily forms the bilayer graphene-like structures with a face-to-face π–π stacking effect that adhere firmly to the nanowire surface. When the diameter of an armchair nanotube is very large, the bilayer graphene-like structure that has been formed can scroll onto the nanowire periphery and wrap around the nanowire to form a core/shell hybrid structure that will eventually be transformed into a double-walled carbon nanotube structure. In other circumstances that are affected by factors such as temperature and the nanotube structure, the carbon nanotube does not easily collapse; instead, it retains its intrinsic circular form. The mechanism for interfacial contact behavior reveals that the van der Waals interactions play an important role in the entire process. The effects of the interfacial contact behavior and the final atomic configuration may provide valuable theoretical guidance for designing and fabricating hybrid structures with broad potential applications, such as nanoelectronic devices and functional composite materials.