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dc.contributor.author
Pis Diez, Reinaldo
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dc.contributor.author
Aguilera Granja, Faustino
dc.date.available
2017-09-12T15:42:25Z
dc.date.issued
2013-01
dc.identifier.citation
Pis Diez, Reinaldo; Aguilera Granja, Faustino; Structural stability, chemical order and reactivity pattern of MopWq clusters, with p + q = 8; Springer; European Physical Journal D; 67; 1-2013; 251-262
dc.identifier.issn
1434-6060
dc.identifier.uri
http://hdl.handle.net/11336/23988
dc.description.abstract
The electronic structure and related properties of free-standing MopWq atomic clusters, with p + q = 8, are investigated within the framework of the fully unconstrained version of the density functional theory as implemented in the SIESTA code. Starting from the structures of the lowest-energy isomers of pure Mo8 and W8, they are decorated for any possible homotops and their geometries are re-optimized. Binding energies, excess energies and second differences in binding energies are reported and used to discuss relative stabilities of different isomers. Interatomic distances, magnetic moments, average coordination numbers and order parameters are also reported to achieve a better understanding of the structural evolution of the species when Mo atoms are replaced by W atoms and vice versa. Adiabatic ionization potentials, adiabatic electronic affinities and absolute hardnesses are also shown and discussed in the context of the potential reactivity of MopWq clusters against hydrotreatment processes. Those reactivity indexes suggest that the Mo3W5 aggregate should be a good candidate to take part in a reaction governed by a charge transfer process.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Springer
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Clusters And Nanostructures
dc.subject.classification
Nano-materiales
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dc.subject.classification
Nanotecnología
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dc.subject.classification
INGENIERÍAS Y TECNOLOGÍAS
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dc.title
Structural stability, chemical order and reactivity pattern of MopWq clusters, with p + q = 8
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-08-29T19:58:01Z
dc.journal.volume
67
dc.journal.pagination
251-262
dc.journal.pais
Alemania
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dc.journal.ciudad
Berlin
dc.description.fil
Fil: Pis Diez, Reinaldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
dc.description.fil
Fil: Aguilera Granja, Faustino. Universidad Autónoma de San Luis Potosí. Instituto de Física “Manuel Sandoval Vallarta"; México
dc.journal.title
European Physical Journal D
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1140/epjd/e2013-40567-5
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1140%2Fepjd%2Fe2013-40567-5
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