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Toward a Universal Embedded-Atom Method: II. A Set of Transferable Density and Dimmer Referenced Embedding Energy Functions for All Elements of the Periodic Table as Tool for Removing Two Gauge Degrees of Freedom in EAM Potentials

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A set of key properties of homo-diatomic molecules of Z ≤ 103 (equilibrium inter-nuclear distance re , dissociation energy D 0, and harmonic vibrational wavenumber ωe ) has been compiled based on available experimental data and the B3LYP/SBKJC level of density functional theory calculations. Embedding energy functions for each element were adjusted to reproduce the above-mentioned parameters of the homo-diatomic molecules considered. The previously published (Int. J. Nanotechnology, Vol. 2, No. 3, pp. 215–225) consistent set of atomic electron density distributions for all elements of the Periodic Table has been used as universal source of density data. In general, one-center interaction functions obtained in present and previous work contain some influence of correlation and relativistic phenomena. A consistent set of universal atomic electron density, and embedding energy functions for all elements of Z ≤ 103, suitable for embedded-atom method (EAM) type calculations, is now completed. We considered the consistent set of one-center interaction functions as rational tool for removing two gauge degrees of freedom in EAM effective potentials. The universal set of atomic densities and embedding functions have been tested using the XMD molecular dynamics package.
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Document Type: Research Article

Publication date: 01 April 2008

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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