MD Study of Functionalized Single-Walled Carbon Nanotube

Abstract

Carbon nanotubes possess outstanding properties such as high thermal conductivity, ultra-high physical strength, and durability. With regard to applications, a single-walled carbon nanotube (SWCNT) is a great candidate for a new material. Furthermore, a metal-coated SWCNT has been experimentally developed and its properties have attracted much attention. In this study, we simulated the deposition process of metal species onto an SWCNT to estimate its resulting physical strength and thermal diffusivity using a classical molecular dynamics method. Consequently, we found that the physical strength of the metal-coated SWCNT was similar to that of an uncoated SWCNT, whereas its thermal diffusivity showed a decrease of 90%.