Article ID Journal Published Year Pages File Type
9591789 Journal of Molecular Structure: THEOCHEM 2005 10 Pages PDF
Abstract
An empirical many body potential energy function (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.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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