Planar Molecular Dynamics Simulation of Au Clusters in Pushing Process

Abstract

Based on the fact the manipulation of fine nanoclusters calls for more precise modeling, the aim of this paper is to conduct an atomistic investigation for interaction analysis of particle-substrate system for pushing and positioning purposes. In the present research, 2D molecular dynamics simulations have been used to investigate such behaviors. Performing the planar simulations can provide a fairly acceptable qualitative tool for our purpose while the computation time is reduced extremely in comparison to 3D simulations. To perform this study, Nose-Hoover dynamics and Sutton-Chen interatomic potential are used to investigate the behavior of the aforementioned system. Pushing of Au clusters on Au substrate has been chosen as illustrative examples. Dependency of the aforementioned behavior on temperature has been investigated. Higher temperature affects the pushing success level considerably. In addition, the simulation was performed for Ag cluster as well to compare the performance to one for Au cluster.