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dc.contributor.author
Ranea, Victor Alejandro
dc.date.available
2021-09-22T14:57:04Z
dc.date.issued
2020-06-16
dc.identifier.citation
Ranea, Victor Alejandro; Long structures of H2O molecules adsorbed on the V2O5(0 0 1) surface. A DFT + U study including van der Waals interactions; Elsevier; Chemical Physics Letters; 749; 16-6-2020; 1-8
dc.identifier.issn
0009-2614
dc.identifier.uri
http://hdl.handle.net/11336/141165
dc.description.abstract
Long structures of H2O molecules adsorbed along the valleys of the V2O5(0 0 1) surface have been identified and studied, using density functional theory including van der Waals interactions. Present research reveals that adsorption of H2O structures takes place, both via oxygen atoms bound to vanadium atoms and via hydrogen atoms bound to different surface oxygen atoms. The average interactions are weaker than those obtained for small water clusters in a previous article. Density of states results reveal that the energy gap between the valence and conduction bands is reduced from that one calculated for the clean surface.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Water Adsorption
dc.subject
V2O5(001)
dc.subject
DFT+ U
dc.subject
Van der Waals
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Long structures of H2O molecules adsorbed on the V2O5(0 0 1) surface. A DFT + U study including van der Waals interactions
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2021-09-06T17:27:51Z
dc.journal.volume
749
dc.journal.pagination
1-8
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Ranea, Victor Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas; Argentina
dc.journal.title
Chemical Physics Letters
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S0009261420303237
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.cplett.2020.137408
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