Embryonic Iridium nanoclusters (n=3-13): A molecular dynamics computer simulation

The determination of the physical and chemical properties of small nanoparticles plays a fundamental role in homogeneous and heterogeneous catalysis since a large number of the surface atoms of these nanoparticles can be exposed to chemical reactions, as well as in chemisorption, solid state physics, laser physics, crystal growth, epitaxy and surface science in general as most recent experimental and theoretical investigations have been disclosed. An empirical many-body Potential Energy Function (PEF) incorporating two-plus three-body atomistic potential derived by fitting experimental data pertaining to bulk Iridium has been applied to study the structural stability and energetics of Iridium nanoparticles of Ir (n = 3-13). A constant temperature Molecular Dynamics (MD) technique is employed in the simulations. It is found that the energetically most stable structures of Iridium nanoparticles are in three-dimensional distorted compact forms close to symmetric geometries with the MD technique. The theoretical predictions are compared to the available theoretical and experimental literature data for binding energies, bond lengths and the most stable nanocluster geometry.