Abstract
Using density functional theory, we have carried out an ab initio simulation of 5d-metal adsorption on the polar (111) titanium carbide surface terminated by Ti. We have carried out a systemic study of the local atomic reconstructions of the W/TiCx(111), and their electronic and thermodynamic properties. The bond length and the adsorption energy have been found for different reconstructions of the surface atomic structure in W/TiCx(111) systems.
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