Single-walled gold nanotubes grown in carbon nanotubes: Molecular dynamics simulations

The single-walled gold nanotubes (SWGNT), grown in the confined small diameter (d<1.0 nmd<1.0 nm) single walled carbon nanotubes (SWCNT), have been studied by the classic molecular dynamics simulations. It has been found that several kinds of the SWGNTs can indeed be formed, which are identified as (3,33,3), (4,34,3), and (5,35,3) ones, depending mainly on the diameter of confined carbon nanotube. Also, the liquid–solid phase transition forming the SWGNTs is found to be a first order with their melting temperature lower than that of the bulk gold materials. And their solidification temperature TsTs depends on both of the gold tube's length and diameter, which is greatly different from the multi-layer gold nanowires (GNWs). Our simulation results present a new way to produce efficiently the SWGNTs, which could be very useful in the nanoelectronic devices if confirmed by future experiments.