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Metal clusters and nanoparticles have gained attention in the recent years due to their application as catalysts, antimicrobials, pigments, micro circuits, drug delivery vectors, and many other uses. Many fascinating properties exhibited by nanomaterials are highly size and structure dependent. Therefore, understanding the formation of these nanoparticles is important in order to tailor their properties. The laboratory synthesis and characterization of such clusters and nanoparticles has provided insight into characteristics such as size and shape. However, monitoring the synthesis of such a cluster (or nanoparticle) on the atomic scale is difficult and to date no experimental technique is able to accomplish this. The use of computational methods has been employed to gain insight into the movement and interactions of atoms when a metal cluster or nanoparticle is formed. The most common computational approach has been to use molecular dynamics (MD) simulation which models the movement of atoms using a potential energy surface (PES) often referred to as a force field. The PES is used to describe the interaction of atoms and can be obtained from electronic strcuture calculations, from experimental measurements, or from the combining calculations and measurements.

Advanced Molecular Dynamics Simulations on the Formation of Transition Metal Nanoparticles