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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

—

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název periodika

Surface Science

ISSN

0039-6028

e-ISSN

—

Svazek periodika

606

Číslo periodika v rámci svazku

7-8

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

5

Strana od-do

692-696

Kód UT WoS článku

000301471200003

EID výsledku v databázi Scopus

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