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Title: Theoretical study of the adsorption of 3d- and 4d-metals on a WC(0001) surface

The interaction of 3d- and 4d-metals with a WC(0001) surface has been studied theoretically by density-functional theory methods depending on surface termination and adsorbate position. The most stable sites of metal adsorption on the surface have been determined. The binding energy of d-metals with the surface is shown to be higher in the case of carbon terminated surface. This is explained by the predominant ionic-covalent contribution to the chemical bond at the interface, with the bond ionicity being determined by charge transfer from the metals to the electronegative carbon. Analysis of the electronic and structural characteristics has revealed the factors affecting the bonding energetics at the metal-carbide interface depending on the metal d-shell filling with electrons.
Authors:
;  [1]
  1. Russian Academy of Sciences, Institute of Strength Physics and Materials Science, Siberian Branch (Russian Federation)
Publication Date:
OSTI Identifier:
22210510
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Experimental and Theoretical Physics; Journal Volume: 117; Journal Issue: 2; Other Information: Copyright (c) 2013 Pleiades Publishing, Ltd.; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ADSORPTION; BINDING ENERGY; BONDING; CARBON; CHEMICAL BONDS; COVALENCE; DENSITY FUNCTIONAL METHOD; ELECTRONS; INTERACTIONS; INTERFACES; METALS; SURFACES