Molecular dynamics simulation study on the interfacial contact behavior between single-walled carbon nanotubes and nanowires

•The aligned structures can be formed from the misaligned SWNT- nanowire systems.•The nanotubes tend to collapse and form the nanoribbon in the SWNTs-metal NW systems.•The vdW energy dominates the collapse behavior of carbon nanotubes.•The energy threshold of SWNT collapse is not affected by the non-structural factors. In this paper, the interfacial contact behavior and atomic conformation evolution between single-walled carbon nanotubes (SWNTs) and nanowires are studied on an atomic scale. The motion behaviors between SWNTs and other different types of nanowires are investigated including the changes in morphology of both SWNTs and nanowires. In the systems between SWNTs and metal nanowires, the hollow cylindrical nanotubes are prone to collapse quickly and then form the nanoribbon-shaped structures within a remarkably short period of time. In the process, the van der Waals (vdW) energy dominates the collapse of carbon nanotubes, with whose energy threshold maintaining consistent regardless of the temperature, size effect, and other factors. Hence the corresponding contact behavior mechanism is revealed from the evolution of atomic conformations and the variation of vdW energy, to better understand the interaction mechanism between SWNTs and homogeneous/heterogeneous nanowires. Meanwhile the results and mechanism may provide valuable theoretical guidance for designing and fabricating hybrid structures in the fields of advanced composite materials, optoelectronic films and micro-nano functional devices.