Planar molecular dynamics simulation of Au clusters in pushing process

摘要

Based on the fact that the manipulation of fine nanoclusters calls for more precise modelling, 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 behaviours. 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 will be used to investigate the behaviour of the aforementioned system. Pushing of Au clusters on Au substrate has been chosen as illustrative examples. Dependency of the aforementioned behaviour 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.