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Density-functional study of the compressed (23 23)R30°-CO overlayer on the ferromagnetic Co(0001) surface

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F12%3A00376053" target="_blank" >RIV/61388955:_____/12:00376053 - isvavai.cz</a>

  • Result on the web

    <a href="http://dx.doi.org/10.1016/j.susc.2011.12.001" target="_blank" >http://dx.doi.org/10.1016/j.susc.2011.12.001</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1016/j.susc.2011.12.001" target="_blank" >10.1016/j.susc.2011.12.001</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Density-functional study of the compressed (23 23)R30°-CO overlayer on the ferromagnetic Co(0001) surface

  • Original language description

    By using the first-principles pseudopotential density-functional calculations, we study the possible structures of the experimentally observed compressed View the MathML source-CO overlayer (? = 0.58) on the ferromagnetic Co(0001) surface. As the most stable structure, the geometry with one CO in the atop site and six other ones tilted by 12o in approximately bridge positions per the elementary cell is derived. Besides that, we find two very similar (differing by occupation of the hcp or fcc hollow site) metastable geometries. Here, one hollow, and two triples of tilted molecules shifted away from atop and bridge positions, respectively, are found. The average magnetic moment per surface Co atom is always about 1 ?B. CO stretching frequencies, local bond-lengths and local magnetic moments correlate roughly with those derived previously for the CO ? = 1/3 coverage. There exists analogy to compressed CO overlayers at Ru(0001), Ir(111) and Ni(111) that deserves further attention.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    CF - Physical chemistry and theoretical chemistry

  • OECD FORD branch

Result continuities

  • Project

  • Continuities

    Z - Vyzkumny zamer (s odkazem do CEZ)

Others

  • Publication year

    2012

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Surface Science

  • ISSN

    0039-6028

  • e-ISSN

  • Volume of the periodical

    606

  • Issue of the periodical within the volume

    7-8

  • Country of publishing house

    NL - THE KINGDOM OF THE NETHERLANDS

  • Number of pages

    5

  • Pages from-to

    692-696

  • UT code for WoS article

    000301471200003

  • EID of the result in the Scopus database