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dc.contributor.author
Ferullo, Ricardo
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dc.contributor.author
Fuente, Silvia Andrea
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dc.contributor.author
Belelli, Patricia Gabriela
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dc.contributor.author
Castellani, Norberto Jorge
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dc.date.available
2018-12-06T18:39:12Z
dc.date.issued
2009-05-01
dc.identifier.citation
Ferullo, Ricardo; Fuente, Silvia Andrea; Belelli, Patricia Gabriela; Castellani, Norberto Jorge; CO interaction with Au atoms adsorbed on terrace, edge and corner sites of the MgO(1 0 0) surface. Electronic structure and vibrational analysis from DFT; Elsevier Science; Surface Science; 603; 9; 1-5-2009; 1262-1269
dc.identifier.issn
0039-6028
dc.identifier.uri
http://hdl.handle.net/11336/66022
dc.description.abstract
The interaction of CO with Au atoms adsorbed on terrace and low-coordinates sites (edge and corner) of the MgO(1 0 0) surface was studied using the density functional theory (DFT) in combination with embedded cluster models. Surface anionic (O2-) and neutral oxygen vacancy (Fs) sites were considered. In all the cases, the CO stretching frequencies are shifted with respect to free CO with values between -232 and -358 cm-1. In particular, the values for Au on Fs at edge and corner are shifted to higher stretching frequencies by 100 and 59 cm-1, respectively, with respect to the value on a perfect MgO(1 0 0) surface. This result is in agreement with recent scanning tunneling microscopy and infrared spectroscopy experiments where a corresponding shift of 70 cm-1 was observed by comparing the measurements on perfect and O-deficient MgO(1 0 0) surfaces. However, these results are different than expected because Au atoms on Fs centers are negatively charged and, therefore, according to the generally accepted scheme the CO frequency should be red-shifted with respect to the adsorption on anionic five-coordinated site where the Au atom is essentially neutral. The following picture emerges from the present results: the single occupied HOMO(α) of Au atom on Fs at low-coordinated sites consists in two lobes extended sideward the Au atom. For symmetry reasons, this MO overlaps efficiently with the 2π* MO of CO. This bonding contribution to the Au-CO link is counteracted by a Pauli repulsion between the 5σ MO of CO and more internal orbitals (the HOMO-1(α) and the HOMO(β)) centered on Au. In consequence, CO is forced to vibrate against a region with a high electron density. This is the so-called "wall effect" which by itself contributes to higher CO frequency values. © 2009 Elsevier B.V. All rights reserved.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
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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
Au/Mgo
dc.subject
Cluster Model
dc.subject
Co Adsorption
dc.subject
Dft
dc.subject
Model Catalysts
dc.subject.classification
Astronomía
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dc.subject.classification
Ciencias Físicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
CO interaction with Au atoms adsorbed on terrace, edge and corner sites of the MgO(1 0 0) surface. Electronic structure and vibrational analysis from DFT
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-11-22T14:29:57Z
dc.journal.volume
603
dc.journal.number
9
dc.journal.pagination
1262-1269
dc.journal.pais
Países Bajos
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dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Ferullo, Ricardo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Química del Sur. Universidad Nacional del Sur. Departamento de Química. Instituto de Química del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
dc.description.fil
Fil: Fuente, Silvia Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
dc.description.fil
Fil: Belelli, Patricia Gabriela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
dc.description.fil
Fil: Castellani, Norberto Jorge. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
dc.journal.title
Surface Science
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0039602809002465
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1016/j.susc.2009.03.015
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