caa a22 4500 445865032 CHVBK 20180317145455.0 cr unu---uuuuu 170323e20110901xx s 000 0 eng 10.1140/epjd/e2011-20178-0 doi (NATIONALLICENCE)springer-10.1140/epjd/e2011-20178-0 Structural and magnetic properties of FemYn (m+n=7, Y [Elektronische Daten] Ru, Rh, Pd, and Pt) nanoalloys [J.M. Montejano-Carrizales, F. Aguilera-Granja, J.L. Morán-López] Abstract.: The structural and magnetic properties of the small binary clusters Fe m Y n (with m+n=7, Y = Ru, Rh, Pd, Pt) were studied through extensive abinitio calculations, by means of the fully unconstrained version of the density-functional method, as implemented in the SIESTA code, within the generalized gradient approximation. The lowest energy state geometries, the chemical ordering, and the electronic and the magnetic structures were calculated. We found that the lowest energy geometrical structures for the pure Ru, Rh, Pd, Pt, and Fe heptamers, are a cube without an apex, a triangular prism capped on a square face, a decahedron, a side capped double square, and a decahedron, respectively. Starting from these geometries of the pure element heptamers, we followed the changes in the geometric structure as a function of the chemical composition. We analyzed all the different chemical arrangements, which depend on the particular geometry, and magnetic moment orientations, in the whole range of compositions. In general, there are important modifications to the magnetic moment of the Y atoms as soon as one of them is substituted by an Fe atom in the cluster. In contrast, under the same circumstances, the Fe magnetic moment takes values larger than 3μ B and keeps almost this value, insensitive to the structure, composition and chemical order of the system. EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg, 2011 Montejano-Carrizales J.M. Instituto de Física "Manuel Sandoval Vallarta”, Universidad Autónoma de San Luis Potosí, Alvaro Obregón 64, 78000, San Luis Potosí, México aut Aguilera-Granja F. Instituto de Física "Manuel Sandoval Vallarta”, Universidad Autónoma de San Luis Potosí, Alvaro Obregón 64, 78000, San Luis Potosí, México aut Morán-López J.L. Facultad de Ciencias, Universidad Nacional Autónoma de México, San Luis Potosí, México aut The European Physical Journal D Springer-Verlag 64/1(2011-09-01), 53-62 1434-6060 64:1<53 2011 64 10053 https://doi.org/10.1140/epjd/e2011-20178-0 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1140/epjd/e2011-20178-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Montejano-Carrizales J.M. Instituto de Física "Manuel Sandoval Vallarta”, Universidad Autónoma de San Luis Potosí, Alvaro Obregón 64, 78000, San Luis Potosí, México aut NATIONALLICENCE 700 1- Aguilera-Granja F. Instituto de Física "Manuel Sandoval Vallarta”, Universidad Autónoma de San Luis Potosí, Alvaro Obregón 64, 78000, San Luis Potosí, México aut NATIONALLICENCE 700 1- Morán-López J.L. Facultad de Ciencias, Universidad Nacional Autónoma de México, San Luis Potosí, México aut NATIONALLICENCE 773 0- The European Physical Journal D Springer-Verlag 64/1(2011-09-01), 53-62 1434-6060 64:1<53 2011 64 10053 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer