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


1 Department of Mechanical Engineering,Sharif University of Technology

2 Department of Materials and Engineering,Sharif University of Technology


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.