A SIMULATION STUDY ON THE PROCESS OF NICKEL FILLING INTO CARBON NANOTUBES

Abstract

Carbon Nanotubes (CNTs) filled with metals can be used in capacitors, sensors, rechargeable batteries and so on. In this study, the process of Nickel filling into single wall CNTs was studied by molecular dynamics (MD) simulation. Three models consisting of Nickel atoms and CNTs were established. These models were cooled from 1500 K to 100 K to analyze the factors that influence the filling height, such as temperature, the force between Carbon and Nickel atoms, as well as CNTs diameter. The results showed that filling height increased as the temperature and the force between Carbon–Nickel atoms rised. Filling height reduced with the increasing diameter of CNTs.