Title: Towards a universal embedded-atom method: empirically adjusted and consistent set of atomic densities for all elements of the periodic table

Authors: Aleksander Herman

Addresses: Department of Chemistry, Gdansk University of Technology, Gabriela Narutowicza 11/12, 80-952 Gdansk, Poland

Abstract: The Hartree-Fock-Slater model of atom has been modified by using individual values of the exchange parameter αex for each atom. Each value of αex was adjusted to reproduce the empirical value of the first ionisation energy of the atom considered. The expectation values of energies and radial functions for all elements of the periodic table have been evaluated on the basis of the Hartree-Fock-Slater model and individual exchange parameters. Qualitatively, the expectation values compare well with Mann|s numerical Hartree-Fock values but contain some influence of correlation and relativistic phenomena. A consistent set of universal atomic electron density tables for all elements of the periodic table, suitable for embedded-atom method (EAM) type calculations, is presented. We considered the electron density distribution as the key variable linking the total energy and inter-particle separation in the EAM molecular dynamics study. The universal set of atomic densities have been tested using the XMD molecular dynamics package.

Keywords: EAM potentials; embedded-atom method; periodic table; RHF densities; HF densities; HFS densities; exchange parameters; electron density; atomic densities; Hartree-Fock; Hartree-Fock-Slater.

DOI: 10.1504/IJNT.2005.008060

International Journal of Nanotechnology, 2005 Vol.2 No.3, pp.215 - 225

Published online: 11 Nov 2005 *

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