IFISUR   23398
INSTITUTO DE FISICA DEL SUR
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
ADSORPTION OF Se ON Fe(110) and Fe(100). AN AB-INITIO STUDY
Autor/es:
V. CARDOSO SCHWINDT; P. BECHTHOLD; E.A. GONZÁLEZ; P.V. JASEN; A. JUAN; B. SETINA BATIC; M. JENKO
Lugar:
Portoroz
Reunión:
Conferencia; 22nd International Conference on Materials and Technology (22 ICM&T); 2014
Resumen:
The adsorption of atomic Se on a Fe(110) surface is examined using the density functional theory (DFT). Selenium is adsorbed in high-symmetry adsorption sites: the -short and long-bridge, and atop sites at 1/2, 1/4, and 1 monolayer (ML) coverages. The adsorption of atomic Se on the Fe(100) surface is also examined by DFT. Selenium is adsorbed in the high-symmetry adsorption sites: bridge, 4-fold hollow and atop sites in coverage of 1/2, 1/4 and 1 monolayer (ML). The 4-fold hollow site is found to be the most stable and the bridge site result to be unstable. The Se adsorption does not result in a surface reconstruction as we previously found for the (110) surface [1]. Comparisons between Se-adsorbed and pure Fe surfaces revealed reductions in the magnetic moments of surface-layer Fe atoms in the vicinity of the Se as in the previous surface analyzed. The density of states present a contribution of Se states at -5.0 eV and -13.2 eV stabilized after adsorption. Se atom extends its interaction up to the second Fe layer. In this study, the Se almost no presents magnetization. The Fe-Fe overlap population decrease and a Fe-Se bond are formed at expenses of the metallic bond.