DUGi

Density functional study of ternary FexCoy Niz (x + y + z = 7) clusters

http://dugi.udg.edu/item/http:@@@@hdl.handle.net@@10256@@10193

We report a study of magnetic, electronic and structural properties of free standing FexCoyNiz clusters with x + y + z = 7 using density functional theory. We analyze the dependence of the structural phase diagram, the local magnetic moments and the geometrical properties of these ternary clusters as a function of the concentration in the whole concentration range. We also introduce and test an alternative definition of the chemical order based on bond order descriptors. A reactivity and stability study is performed by computing electronic properties such as the (vertical) ionization potential, electron affinity, electro negativity and band gap. Calculation of condensed Fukui indexes using 3D-space analysis atomic definitions is carried out in order to predict the most favorable adsorption sites toward electron donor species

JR and PS are grateful to the Research Executive Agency of the European Research Council for financial support through the PIRSES-GA-2009-247671 project of the FP7-PEOPLE-2009-IRSES program. PS acknowledges financial help by the Spanish MICINN Project No. CTQ2011-23441/BQU. FA-G acknowledges financial support from PROMEP-SEP-CA230, CONACyT 162351 and Ministerio de Educacion, Cultura y Deporte, Ref. SAB2011-0024, Spain. GG-R acknowledges the CONACyT postdoctoral fellowship (proyecto 138455)

info:eu-repo/grantAgreement/MICINN//CTQ2011-23441/ES/NUEVOS ENFOQUES PARA EL ESTUDIO COMPUTACIONAL DE BIOMOLECULAS, INTERACCIONES DE ESPIN EN AGREGADOS METALICOS Y SISTEMAS MOLECULARES DE ALMACENAMIENTO DE HIDROGENO/

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