Vibrational analysis of single-walled carbon nanotubes filled with gold nanowires using MD simulations

The vibrational behaviors of gold nanowires (GNWs) and hybrid GNWs@single-walled carbon nanotubes (SWCNTs) are studied by employing molecular dynamics (MD) simulations. The effects of geometrical parameters, i.e. length and diameter and various structures of enclosed GNWs in SWCNTs, i.e. multi-shell and pentagonal GNWs, on the natural frequency are investigated. The results show that by increasing the length, the natural frequency of system decreases. It is seen that the effect of length on the vibrational characteristic of SWCNT is more pronounced than GNWs and hybrid GNWs@SWCNTs models. Moreover, the results show that in the similar length, the highest and lowest natural frequencies are related to the pure SWCNTs and pure GNWs, respectively. Furthermore, the natural frequencies of hybrid GNWs@SWCNTs models are between the values of their constituent pure structures. It is also indicated that the natural frequency of SWCNTs with higher aspect ratios is less sensitive to the encapsulation than those with smaller aspect ratios.