MATEC Web of Conferences
Volume 40, 20162015 International Conference on Mechanical Engineering and Electrical Systems (ICMES 2015)
|Number of page(s)||5|
|Section||Mechanical engineering and dynamics|
|Published online||29 January 2016|
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
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.
© Owned by the authors, published by EDP Sciences, 2016
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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