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Structural and magnetic properties of X12 y (X, Y=Fe, Co, Ni, Ru, Rh, Pd, and Pt) nanoalloys
We perform extensive ab initio density-functional calculations to investigate the structures and magnetic moments of the binary clusters X12 Y (X, Y=Fe, Co, Ni, Ru, Rh, Pd, and Pt). Although all the binary clusters Fe12 Y, Co12 Y, Ru12 Y, and Rh12 Y, plus Ni12 Y (Y=Rh, Pd, and Pt) and Pt12 Y (Y=Ru, Rh, and Pd), retain, with more or less distortions, the structures of the corresponding pure X13 clusters, the remaining binary clusters (i.e., a significant number of 12 of all the 42 cases) adopt geometries different from those of the corresponding pure clusters. Independent of the peculiarities of each family of binary clusters, the binding energies of all the binary clusters X12 Ru are bigger than those of the pure X13 clusters, while the binding energies of all the binary clusters X12 Pd are smaller. The clusters investigated exhibit a variety of magnetic behaviors. In the case of Ni12 Rh, we predict a remarkable magnetic cooperative phenomenon that can be attributed to electronic effects associated to the chemical environment through Ni-Rh hybridization. © 2010 American Institute of Physics.
Ab initio; Binary clusters; Chemical environment; Cooperative phenomenon; Density-functional calculations; Electronic effects; Magnetic behavior; Nano-alloys; Structural and magnetic properties; Binding energy; Cobalt; Cobalt compounds; Magnetic moments; Magnetic properties; Nuclear energy; Palladium; Platinum; Potential energy; Rhodium; Platinum compounds
Ministerio de Ciencia e Innovación, MICINN
Xunta de Galicia: INCITE08PXIB206107PR, INCITE09E2R206033ES
Generically Dependent Continuant
RDF description of Structural and magnetic properties of X12 y (X, Y=Fe, Co, Ni, Ru, Rh, Pd, and Pt) nanoalloys - http://orbis.uaslp.mx/vivo/individual/scopus2567
Consejo Nacional de Ciencia y Tecnología, CONACYT: 2005-50650, C09-FAI-03-27.27 UASLP
Article
Information Content Entity
European Regional Development Fund, FEDER: FIS2008-02490/FIS, FIS2008-04894/FIS