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
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Czech description
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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
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Result continuities
Project
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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
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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
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