Melting behaviour of gold nanowires in carbon nanotubes.

The melting temperature and behaviour of gold nanowire in a single-walled carbon nanotube (SWNT) were investigated in detail using molecular dynamics simulations. The results showed that the melting temperature of the enclosed Au nanowire is lower than its bulk counterpart and higher than that observed for free-standing ones. Different from the melting behaviour of freestanding Au nanowires, the melting of Au nanowires enclosed in SWNTs with tube diameters (D) in the range 1.08 nm < D < 2.09 nm investigated here was found to initiate from the centre layers. The predicted melting temperature and behaviour of gold nanowires in SWNTs were clearly shown to be dependent on the interaction between C and Au atoms. The interaction is helpful to further stabilize the structure of enclosed Au nanowires, in particular, the outermost layer. [ABSTRACT FROM AUTHOR]