Molecular Simulation Of Metal Nanowires Growing Based On Carbon Nanotubes

At the prior place of science technique, the development of nano material and nano device will bring revolutionary change to the information, medicine, energy and environment. With the unique characters, widely use and good expectation, carbon nanotubes attract great deal of scientists interesting of many fields. Having superior physical characters, nanowires are the structure part of manufacting nanometer device, such as LASER, sensor, field-effect transistor, emitting LED, logical circuit, spinning electronic device and quantum computers. Using the method of filling metal atoms into carbon nanotubes, we can get the metal nanowire growing equably, which can improve the quality of metal nanowires.In this article, we choose molecular dynamics simulation to study the process of filling sodium atoms into carbon nanotubes. We apply Steepest Descent method to optimize the energy of sodium atoms; Periodic boundary condition is employed along the wire axis of carbon nanotubes. The velocities of sodium atoms are confirmed according to Velocity Verlet Algorithm; The potential energy between atoms is described using Lennard-Jones 12-6 function. We choose Isothermal-Isobaric (NPT), and the pressure is 1 Arm.By filling Na atoms into armchair carbon nanotubes (4,4) and (6, 6), respectively, we can get the conclusion that nanowire is growing in the carbon nanotubes. Also, we can find that the diameter of carbon nanotubes affects the structure of Na nanowire obviously. In the carbon nanotube (4,4), the Na nanowire is monatomic linear strcture, while it is of helicity and larger diameter.