Classical molecular dynamics simulation on the dynamical properties of H₂ on silicene layer

Physics Department, Mindanao State University – Iligan Institute of Technology, 9200 Iligan City, Philippines

Abstract

This study investigates the diffusion of hydrogen molecule physisorbed on the surface of silicene nanoribbon (SiNR)using the classical molecular dynamic (MD) simulation in LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator). The interactions between silicon atoms are modeled using the modified Tersoff potential, the Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential for hydrogen – hydrogen interaction and the Lennard – Jones potential for the physisorbed H2 on SiNR. By varying the temperatures (60 K Δ 130 K), we observed that the Δxdisplacement of H₂ on the surface SiNR shows a Brownian motion on a Lennard-Jones potential and a Gaussian probability distribution can be plotted describing the diffusion of H₂. The calculated mean square displacement (MSD) was approximately increasing in time and the activation energy barrier for diffusion has been found to be 43.23meV.