About: Comparison of chlorine and oxygen adsorption on the ferromagnetic Fe(0 0 1) surface: Density-functional theory study

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	S použitím teorie funkcionálu hustoty je porovnána chemisorpce Cl a O na feromagnetickém povrchu Fe(001). Adsorpce chloru připomíná v mnoha ohledech adsorpci kyslíku studovanou již dříve, ale atom Cl je zřetelně oddělený od podpovrchového atomu Fe a - při nízkém pokrytí - je jeho indukovaný magnetický moment velmi malý: 0.06 muB. Výpočty jsou využity k diskusi dat získaných nedávno novou experimentální technikou rozptylu spinově polarizovaných iontů (T. Suzuki et al., Surf. Sci. 602 (2008) 1688). (cs) We compare chemisorption of Cl and O on the ferromagnetic Fe(0 0 1) surface by using density-functional theory calculation. p(2x2) and p(1x1) adsorbate overlayers are considered. The chlorine adsorption resembles in most respects the previously thoroughly studied oxygen deposition, although the Cl atom is well separated from the subsurface-layer Fe atom and, at low coverage, its induced magnetic moment is very small: 0.06 .mu. B. For the p(2x2) structure, the spin-resolved local density of electronic states is dominated by exchange-splitted peaks of O(2p) or Cl(3p) character. The calculations are employed to discuss the data obtained recently by the new spin-polarized ion-scattering experimental technique [T.T. Suzuki et al., Surf. Sci. 602 (2008) 1688] for oxygen and chlorine adsorption on Fe(0 0 1). We compare chemisorption of Cl and O on the ferromagnetic Fe(0 0 1) surface by using density-functional theory calculation. p(2x2) and p(1x1) adsorbate overlayers are considered. The chlorine adsorption resembles in most respects the previously thoroughly studied oxygen deposition, although the Cl atom is well separated from the subsurface-layer Fe atom and, at low coverage, its induced magnetic moment is very small: 0.06 .mu. B. For the p(2x2) structure, the spin-resolved local density of electronic states is dominated by exchange-splitted peaks of O(2p) or Cl(3p) character. The calculations are employed to discuss the data obtained recently by the new spin-polarized ion-scattering experimental technique [T.T. Suzuki et al., Surf. Sci. 602 (2008) 1688] for oxygen and chlorine adsorption on Fe(0 0 1). (en)
Title	Comparison of chlorine and oxygen adsorption on the ferromagnetic Fe(0 0 1) surface: Density-functional theory study Comparison of chlorine and oxygen adsorption on the ferromagnetic Fe(0 0 1) surface: Density-functional theory study (en) Srovnání adsorpce chlóru a kyslíku na feromagnetickém povrchu Fe(001): Studie metodou teorie funkcionálu hustoty (cs)
skos:prefLabel	Comparison of chlorine and oxygen adsorption on the ferromagnetic Fe(0 0 1) surface: Density-functional theory study Comparison of chlorine and oxygen adsorption on the ferromagnetic Fe(0 0 1) surface: Density-functional theory study (en) Srovnání adsorpce chlóru a kyslíku na feromagnetickém povrchu Fe(001): Studie metodou teorie funkcionálu hustoty (cs)
skos:notation	RIV/61388955:_____/08:00316439!RIV09-AV0-61388955
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(AV0Z40400503)
http://linked.open...iv/cisloPeriodika	24
http://linked.open...vai/riv/dodaniDat	2009
http://linked.open...aciTvurceVysledku	Pick, Štěpán
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...dnocenehoVysledku	360552
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/08:00316439
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	density functional calculation; spin-dependent phenomena; chemisorption (en)
http://linked.open.../riv/klicoveSlovo	chemisorption density functional calculation spin-dependent phenomena
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[615504E078FA]
http://linked.open...i/riv/nazevZdroje	Surface Science
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	1 (xsd:int)
http://linked.open...UplatneniVysledku	2008
http://linked.open...v/svazekPeriodika	602
http://linked.open...iv/tvurceVysledku	Pick, Štěpán
http://linked.open...ain/vavai/riv/wos	000262202600015
http://linked.open...n/vavai/riv/zamer	Struktura, reaktivita a dynamika molekulárních a biomolekulárních systémů: teorie, experiment, aplikace
issn	0039-6028
number of pages	4 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Comparison of chlorine and oxygen adsorption on the ferromagnetic Fe(0 0 1) surface: Density-functional theory study Comparison of chlorine and oxygen adsorption on the ferromagnetic Fe(0 0 1) surface: Density-functional theory study Comparison of chlorine and oxygen adsorption on the ferromagnetic Fe(0 0 1) surface: Density-functional theory study Comparison of chlorine and oxygen adsorption on the ferromagnetic Fe(0 0 1) surface: Density-functional theory study

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