Ab initio predictions of stability and electronic properties of cubic rhodium carbides RhCx as dependent on carbon content

Abstract

AbstractThe trends in stability, structural and electronic properties of cubic rhodium carbides as dependent on carbon stoichiometry RhCx (1 ≤ x ≤ 0.25) were studied by means of the first principles FLAPW‐GGA calculations. As distinct from carbon‐rich phases RhC1.00–0.33 with positive formation energies (Eform > 0), the carbon‐deficient sub ‐carbide RhCx ≤0.25 was found to be stable (Eform < 0), and therefore it may be synthesized. Moreover, an unusual effect of “metallization” of fcc Rh owing to the introduction of carbon was predicted. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)