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Comparison of c(2x2)N/Fe(001) and Fe4N(002) surfaces: A density-functional study
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SYSNO ASEP 0309741 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Comparison of c(2x2)N/Fe(001) and Fe4N(002) surfaces: A density-functional study Title Porovnání povrchů c(2x2)N/Fe(001) a Fe4N(002): Studie metodou funkcionálu hustoty Author(s) Pick, Štěpán (UFCH-W)
Légaré, P. (FR)
Demangeat, C. (FR)Source Title Journal of Physics-Condensed Matter. - : Institute of Physics Publishing - ISSN 0953-8984
Roč. 20, č. 7 (2008), , 075212-1-5Number of pages 5 s. Language eng - English Country GB - United Kingdom Keywords electronic structure ; iron surfaces ; adsorption Subject RIV CF - Physical ; Theoretical Chemistry CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000252927500026 DOI https://doi.org/10.1088/0953-8984/20/7/075212 Annotation By using first-principles density-functional theory calculations, we compare the properties of c(2x2)N/Fe(001) with the Fe4N(002) surface. We observe a number of similarities as far as the geometry, bond-lengths, local density of electronic states and magnetic moments in the surface region are considered. However, the shortest interatomic distance beteween N and subsurface Fe atom is for c(2x2)N/Fe(001), whereas the shortest bond between N and surface Fe is formed for Fe4N, which leads to some important differences. Particularly, magnetic moments are higher for the c(2x2)N/Fe(001) surface Fe atoms than for Fe4N(002) ones, and the opposite is true for the subsurface Fe atoms. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2009
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