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

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)

© Theoretical Chemistry Accounts, 2013, vol. 132, p. 1-12

Springer Verlag

Autor: Guzmán-Ramírez, Gregorio
Salvador Sedano, Pedro
Robles, Juvencio
Vega, Andrés
Aguilera-Granja, Faustino
Data: 2013
Resum: 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)
Format: application/pdf
ISSN: 1432-881X (versió paper)
1432-2234 (versió electrònica)
Accés al document: http://hdl.handle.net/10256/10193
Llenguatge: eng
Editor: Springer Verlag
Col·lecció: MICINN/PN 2012-2014/CTQ2011-23441
Reproducció digital del document publicat a: http://dx.doi.org/10.1007/s00214-012-1318-4
Articles publicats (D-Q)
info:eu-repo/grantAgreement/EC/FP7/247671
És part de: © Theoretical Chemistry Accounts, 2013, vol. 132, p. 1-12
Drets: Tots els drets reservats
Matèria: Funcional de densitat, Teoria del
Density functionals
Metalls de transició
Transition metals
Títol: Density functional study of ternary FexCoy Niz (x + y + z = 7) clusters
Tipus: info:eu-repo/semantics/article
Repositori: DUGiDocs

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