About: Density-functional study of the chemisorption of N on and below Fe(110) and Fe(001) surfaces     Goto   Sponge   NotDistinct   Permalink

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Description
  • Jsou studovány uspořádané vrstvy dusíku na a pod povrchem (011) a (110) feromagnetického bcc železa pomocí výpočtů s užitím ultraměkkých pseudopotenciálů a funkcionálu hustoty . S výjimkou (1x1)N/Fe(011) je disociativní adsorpce předpovězena jako exotermická, zatímco podpovrchová absorpce je vždy endotermická. Výsledky pro chemisorpci na Fe(001) souhlasí s experimenty; pro plochu (011) velké deformace vyvolané N mohou ukazovat na tendenci k rekosnstrukci. Pro podpovrchový N, některé symetrické pozice pod Fe(001) jsou nestabilní. Pod plochou (011) při koncentraci 0.25 N nenacházíme dokonce ani vhodná metastabilní místa pro N při nulové teplotě. Magnetizace je výrazně potlačena u atomů železa blízkých k N. (cs)
  • We study ordered nitrogen overlayers on and below (110) and (001) surfaces of ferromagnetic bcc iron by using ultrasoft-pseudopotential density-functional calculations. With the exception of (1x1)N/Fe(110), the dissociative adsorption is predicted to be exothermic, whereas subsurface absorption is always endothermic. The results for chemisorption on Fe(001) agree with experiments; for the (011) face large deformations induced by N can signalize tendency to reconstruction. For subsurface N, some symmetric positions below Fe(001) turn out to be unstable. Below the (110) surface at concentration 0.25 of N, we find even no appropriate metastable sites for nitrogen at zero temperature. The magnetization is markedly suppressed at iron atoms close to N.
  • We study ordered nitrogen overlayers on and below (110) and (001) surfaces of ferromagnetic bcc iron by using ultrasoft-pseudopotential density-functional calculations. With the exception of (1x1)N/Fe(110), the dissociative adsorption is predicted to be exothermic, whereas subsurface absorption is always endothermic. The results for chemisorption on Fe(001) agree with experiments; for the (011) face large deformations induced by N can signalize tendency to reconstruction. For subsurface N, some symmetric positions below Fe(001) turn out to be unstable. Below the (110) surface at concentration 0.25 of N, we find even no appropriate metastable sites for nitrogen at zero temperature. The magnetization is markedly suppressed at iron atoms close to N. (en)
Title
  • Density-functional study of the chemisorption of N on and below Fe(110) and Fe(001) surfaces
  • Studium chemisorpce N na a pod Fe(110) a Fe(001) povrchy metodou funkcionálu hustoty (cs)
  • Density-functional study of the chemisorption of N on and below Fe(110) and Fe(001) surfaces (en)
skos:prefLabel
  • Density-functional study of the chemisorption of N on and below Fe(110) and Fe(001) surfaces
  • Studium chemisorpce N na a pod Fe(110) a Fe(001) povrchy metodou funkcionálu hustoty (cs)
  • Density-functional study of the chemisorption of N on and below Fe(110) and Fe(001) surfaces (en)
skos:notation
  • RIV/61388955:_____/07:00083083!RIV08-AV0-61388955
http://linked.open.../vavai/riv/strany
  • 195446/10/
http://linked.open...avai/riv/aktivita
http://linked.open...avai/riv/aktivity
  • Z(AV0Z40400503)
http://linked.open...iv/cisloPeriodika
  • 19
http://linked.open...vai/riv/dodaniDat
http://linked.open...aciTvurceVysledku
http://linked.open.../riv/druhVysledku
http://linked.open...iv/duvernostUdaju
http://linked.open...titaPredkladatele
http://linked.open...dnocenehoVysledku
  • 416211
http://linked.open...ai/riv/idVysledku
  • RIV/61388955:_____/07:00083083
http://linked.open...riv/jazykVysledku
http://linked.open.../riv/klicovaSlova
  • chemisorption; physical chemistry; surfaces (en)
http://linked.open.../riv/klicoveSlovo
http://linked.open...odStatuVydavatele
  • US - Spojené státy americké
http://linked.open...ontrolniKodProRIV
  • [D56B34ADAF32]
http://linked.open...i/riv/nazevZdroje
  • Physical Review. B
http://linked.open...in/vavai/riv/obor
http://linked.open...ichTvurcuVysledku
http://linked.open...cetTvurcuVysledku
http://linked.open...UplatneniVysledku
http://linked.open...v/svazekPeriodika
  • 75
http://linked.open...iv/tvurceVysledku
  • Pick, Štěpán
  • Demangeat, C.
  • Légaré, P.
http://linked.open...n/vavai/riv/zamer
issn
  • 1098-0121
number of pages
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