Embryonic forms of nickel: a molecular-dynamics computer simulation

作者：El Bayyari Z^*

来源：Journal of Molecular Structure (Theochem), 2005, 716(1-3): 165-174.

DOI：10.1016/j.theochem.2004.12.010

• molecular-dynamics
• nanostructures
• computer modelling and simulation
• nickel
• clusters

An empirical many body potential energy PEF), incorporating two- plus three-body atomistic potential derived by fitting experimental data pertaining to bulk nickel, has been applied to study the structural stability and energetics of nickel microclusters containing 3-13 atoms, a growth towards the first fcc shell. A constant temperature molecular-dynamics (MD) technique is employed in the simulation. It is found that the energetically most stable structures of nickel microclusters are in three-dimensional distorted compact forms close to symmetric geometries. The theoretical predictions are compared to the available theoretical and experimental literature data for binding energies, bond lengths, and the most stable microcluster geometry.

• 出版日期2005-3-7