Qualitative Study of Nanoassembly Process: 2-D Molecular Dynamics Simulations

Precise positioning of nanoclusters through manipulation in the presence of other clusters is one of the main challenging tasks in nanoclusters assembly. Currently, the size of clusters which are used as building blocks is decreasing to a few nanometers. As a result, the particle nature of the matter has a crucial role in manipulator/cluster/substrate interactions. In order to understand and predict the behavior of nanoclusters during the positioning process, it is, therefore, essential to have a deep insight into the aforementioned nanoscale interactions. In this research, 2-D molecular dynamics simulations are used to investigate such behaviors. Performing the planar simulations can provide a rather satisfactory qualitative instrument for our aim while the computation time is considerably decreased in comparison with 3-D simulations. The system considered here is made up of a tip, two clusters and a substrate. The main focus here is on metallic nanoclusters. In order to study the behavior of the above system which is made up of di erent transition metals, Nose-Hoover dynamics and Sutton-Chen interatomic potential are used. Furthermore, the e ect of the material characteristics, tip form and manipulation scheme on the success of the process are examined. Such qualitative simulation studies can pave the pathway towards certain nanopositioning scenarios when considering di erent working conditions before consuming largescale computation time or high experimental expenses.