Growth of single-walled gold nanotubes confined in carbon nanotubes, studied by molecular dynamics simulations

Growth of the single-walled gold nanotube (SWGNT), confined in the single-walled carbon nanotube (SWCNT) has been studied by using the classical molecular dynamics (MD) simulations, in which two different empirical potentials (the glue and EAM potentials) are used for the interaction between gold atoms. It is found that under the glue potential, three new SWGNTs, (3, 2), (4, 2) and (6, 3) gold tubes can be formed, in addition to the previously found (3, 3), (4, 3) and (5, 3) ones, among which two achiral ones, (4, 2) and (6, 3) gold tubes are particularly interesting because they were thought to be not the tube-like structures, or to have large enough diameter, permitting an extra gold atom chain in it. However, when the EAM potential is used, only four SWGNTs, i.e., (3, 2), (4, 2), (4, 3) and (5, 3) gold tubes could be formed in our MD simulations. After comparing all the MD simulation results with those of the first principles calculations, it is found that the EAM potential is better to describe the interaction between gold atoms than the glue potential for the MD simulation on the growth of gold tubular structure in confined CNT.

► Growth of single-walled gold nanotube (SWGNT) in carbon nanotube has been simulated. ► Two different empirical potentials are used for the interaction between gold atoms. ► Three new SWGNTs, (3, 2), (4, 2) and (6, 3) gold tubes can be formed under the glue potential. ► Four SWGNTs, (3, 2), (4, 2), (4, 3) and (5, 3) gold tubes can be formed under the EAM potential. ► EAM potential gives a better diameter of the gold tubular structure than the glue one.