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Statements

Subject Item
n2:RIV%2F61388955%3A_____%2F07%3A00091785%21RIV08-AV0-61388955
rdf:type
n5:Vysledek skos:Concept
dcterms:description
The regular CO overlayers at coverage 1/3 adsorbed on the (0001) surface of hcp Co and (111) surface of fcc Co are studied by first-principles density-functional theory with the exchange-correlation component in the PBE form. Adsorption in atop, bridge and three-fold hcp or fcc position is considered. The adsorption energies, CO stretching frequencies, geometry, work function, and local magnetic moments are studied and, when possible, compared with experimental or theoretical data. Particularly, we show that the recently proposed correction to the adsorption energy of CO preferes correctly the atop adsorption site. The CO molecule lowers magnetization on neighbouring Co atoms, and the effect decreases with the adsorption-site coordination. We show, however, that this trend is not result of the different C-Co separation at different adsorption sites. Uspořádané vrstvy CO s pokrytím 1/3 adsorbované na povrchu (0001) hcp Co a na povrchu (111) fcc Co jsou studovány metodou funkcionálu hustoty z prvních principů s výměnnou – korelační komponentou v PBE formě. Uvažuje se adsorpce ve vrcholové, můstkové a trojčetné hcp nebo fcc pozici. Jsou studovány adsorpční energie, CO valenční vibrace, geometrie, výstupní práce a lokální magnetické momenty a, pokud je to možné, jsou porovnány s experimentálními nebo teoretickými daty. Ukazujeme, že nedávno navržená oprava adsorpční energie CO preferuje správně adsorpci ve vrcholové pozici. Molekula CO snižuje magnetizaci sousedních atomů Co a tento efekt oslabuje s koordinací adsorpčního místa. Ukazujeme ale, že tento trend není výsledkem odlišné vzdálenosti C-Co na různých adsorpčních místech. The regular CO overlayers at coverage 1/3 adsorbed on the (0001) surface of hcp Co and (111) surface of fcc Co are studied by first-principles density-functional theory with the exchange-correlation component in the PBE form. Adsorption in atop, bridge and three-fold hcp or fcc position is considered. The adsorption energies, CO stretching frequencies, geometry, work function, and local magnetic moments are studied and, when possible, compared with experimental or theoretical data. Particularly, we show that the recently proposed correction to the adsorption energy of CO preferes correctly the atop adsorption site. The CO molecule lowers magnetization on neighbouring Co atoms, and the effect decreases with the adsorption-site coordination. We show, however, that this trend is not result of the different C-Co separation at different adsorption sites.
dcterms:title
Density-functional study of the CO adsorption on ferromagnetic Co(0001) and Co(111) surfaces Density-functional study of the CO adsorption on ferromagnetic Co(0001) and Co(111) surfaces Studie adsorpce CO na ferromagnetických površích Co(0001) a Co(111) metodou funkcionálu hustoty
skos:prefLabel
Studie adsorpce CO na ferromagnetických površích Co(0001) a Co(111) metodou funkcionálu hustoty Density-functional study of the CO adsorption on ferromagnetic Co(0001) and Co(111) surfaces Density-functional study of the CO adsorption on ferromagnetic Co(0001) and Co(111) surfaces
skos:notation
RIV/61388955:_____/07:00091785!RIV08-AV0-61388955
n4:strany
5571;5575
n4:aktivita
n11:Z
n4:aktivity
Z(AV0Z40400503)
n4:cisloPeriodika
23
n4:dodaniDat
n8:2008
n4:domaciTvurceVysledku
n13:5927285
n4:druhVysledku
n15:J
n4:duvernostUdaju
n10:S
n4:entitaPredkladatele
n14:predkladatel
n4:idSjednocenehoVysledku
416212
n4:idVysledku
RIV/61388955:_____/07:00091785
n4:jazykVysledku
n17:eng
n4:klicovaSlova
density functional calculation; chemisorption; magnetic films
n4:klicoveSlovo
n6:chemisorption n6:magnetic%20films n6:density%20functional%20calculation
n4:kodStatuVydavatele
NL - Nizozemsko
n4:kontrolniKodProRIV
[15D19496F48B]
n4:nazevZdroje
Surface Science
n4:obor
n16:CF
n4:pocetDomacichTvurcuVysledku
1
n4:pocetTvurcuVysledku
1
n4:rokUplatneniVysledku
n8:2007
n4:svazekPeriodika
601
n4:tvurceVysledku
Pick, Štěpán
n4:zamer
n12:AV0Z40400503
s:issn
0039-6028
s:numberOfPages
5