Ab initio predictions of stability and electronic properties of cubic rhodium carbides RhC  x   as dependent on carbon content | Zendy

Bannikov V. V. | Zendy; Shein I. R. | Zendy; Ivanovskii A. L. | Zendy

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

Author(s) -

Bannikov V. V.,

Shein I. R.,

Ivanovskii A. L.

Publication year - 2009

Publication title -

physica status solidi (rrl) – rapid research letters

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.786

H-Index - 68

eISSN - 1862-6270

pISSN - 1862-6254

DOI - 10.1002/pssr.200903158

Subject(s) - carbide , rhodium , carbon fibers , stoichiometry , ab initio , materials science , ab initio quantum chemistry methods , electronic structure , crystallography , chemistry , computational chemistry , metallurgy , catalysis , organic chemistry , composite number , molecule , composite material

The trends in stability, structural and electronic properties of cubic rhodium carbides as dependent on carbon stoichiometry RhC x (1 ≤ x ≤ 0.25) were studied by means of the first principles FLAPW‐GGA calculations. As distinct from carbon‐rich phases RhC 1.00–0.33 with positive formation energies ( E form > 0), the carbon‐deficient sub ‐carbide RhC x ≤0.25 was found to be stable ( E form < 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)

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