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dc.contributor.author
German, Estefania
dc.contributor.author
López Corral, Ignacio
dc.contributor.author
Juan, Alfredo
dc.contributor.author
Brizuela, Graciela Petra
dc.date.available
2018-12-07T14:24:07Z
dc.date.issued
2008-07
dc.identifier.citation
German, Estefania; López Corral, Ignacio; Juan, Alfredo; Brizuela, Graciela Petra; A bonding study of cyclopentene (c-C5H8) adsorption on Ni(1 1 1) surface; Elsevier Science; Journal of Molecular Catalysis A: Chemical; 290; 1-2; 7-2008; 23-29
dc.identifier.issn
1381-1169
dc.identifier.uri
http://hdl.handle.net/11336/66044
dc.description.abstract
The adsorption of cyclopentene (c-C5H8) on Ni(1 1 1) was studied using DFT and semiempirical calculations. Preferred site and geometry calculations were carried out considering a Ni(1 1 1) surface and a unit cell of 64-atoms. The tetrahedral threefold hollow position was identified as the most favorable site, with a surface-molecule minimum distance of 1.83 Å. A bending structure is adopted when the molecule is adsorbed where the carbon atoms of the double bond are closer to the surface forming an angle of 160° among non-equivalents carbon atoms. The metal surface was represented by a two-dimensional slab with an overlayer of c-C5H8/Ni of 1/9 ratio. We also computed the density of states (DOS) and the crystal orbital overlap populations (COOP) corresponding to C{single bond}C, C{single bond}Ni, C{single bond}H, and Ni{single bond}Ni bonds. We found that both Ni{single bond}Ni bonds interacting with the ring, and the C{double bond, long}C bond are weakened after adsorption, this last bond is linked significantly to the surface. The hydrogen atoms belonging to the saturated carbon atoms also participate in the adsorbate-surface bonding. The main interactions include the 4s, 3pz and 5 dz2 bands of nickel and 2pz bands of the carbon atoms of the double bond. © 2008 Elsevier B.V. All rights reserved.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Adsorption
dc.subject
Bonding
dc.subject
Cyclopentene
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Molecular Orbitals
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Ni(1 1 1)
dc.subject.classification
Astronomía
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
A bonding study of cyclopentene (c-C5H8) adsorption on Ni(1 1 1) surface
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-11-22T14:28:27Z
dc.journal.volume
290
dc.journal.number
1-2
dc.journal.pagination
23-29
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: German, Estefania. 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
dc.description.fil
Fil: López Corral, Ignacio. 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
dc.description.fil
Fil: Juan, Alfredo. 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
dc.description.fil
Fil: Brizuela, Graciela Petra. 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
dc.journal.title
Journal of Molecular Catalysis A: Chemical
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S1381116908002264
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1016/j.molcata.2008.04.022
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