Rotation assisted diffusion of water trimers on Pd{111}

Autores
Ranea, Víctor Alejandro; Andres, P. L. de
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Diffusion barriers for a cluster of three water molecules on Pd{111} have been estimated from ab-initio Density Functional Theory. A model for the diffusion of a cluster of three water molecules (trimer) based in rotations yields a simple explanation of why the cluster can diffuse faster than a single water molecule by a factor ≈ 10² [1]. This model is based on the differences between the adsorption geometry for the three molecules forming the trimer. One member interacts strongly with the surface and sits closer to the surface (d) while the other two interact weakly and stay at a larger separation from the surface (u). The trimer rotates nearly freely around the axis determined by the d-like monomer. Translations of the whole trimer imply breaking the strong interaction of the d-like molecule with the surface with a high energy cost. Alternatively, thermal fluctuations can exchange the position of the molecule sitting closer to the surface with a lower energetic cost. Rotations around different axis yield a diffusion mechanism where the strong interaction is maintained along the diffusion path, therefore lowering the effective activation barrier.
Facultad de Ciencias Exactas
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
Materia
Ciencias Exactas
Water
Pd{111}
Trimer
Diffusion
Rotations
Density functional theory
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/131788

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network_name_str SEDICI (UNLP)
spelling Rotation assisted diffusion of water trimers on Pd{111}Ranea, Víctor AlejandroAndres, P. L. deCiencias ExactasWaterPd{111}TrimerDiffusionRotationsDensity functional theoryDiffusion barriers for a cluster of three water molecules on Pd{111} have been estimated from ab-initio Density Functional Theory. A model for the diffusion of a cluster of three water molecules (trimer) based in rotations yields a simple explanation of why the cluster can diffuse faster than a single water molecule by a factor ≈ 10² [1]. This model is based on the differences between the adsorption geometry for the three molecules forming the trimer. One member interacts strongly with the surface and sits closer to the surface (d) while the other two interact weakly and stay at a larger separation from the surface (u). The trimer rotates nearly freely around the axis determined by the d-like monomer. Translations of the whole trimer imply breaking the strong interaction of the d-like molecule with the surface with a high energy cost. Alternatively, thermal fluctuations can exchange the position of the molecule sitting closer to the surface with a lower energetic cost. Rotations around different axis yield a diffusion mechanism where the strong interaction is maintained along the diffusion path, therefore lowering the effective activation barrier.Facultad de Ciencias ExactasInstituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas2016-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf256-261http://sedici.unlp.edu.ar/handle/10915/131788enginfo:eu-repo/semantics/altIdentifier/issn/0039-6028info:eu-repo/semantics/altIdentifier/arxiv/1604.00174info:eu-repo/semantics/altIdentifier/doi/10.1016/j.susc.2015.10.052info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:31:18Zoai:sedici.unlp.edu.ar:10915/131788Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:31:18.647SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Rotation assisted diffusion of water trimers on Pd{111}
title Rotation assisted diffusion of water trimers on Pd{111}
spellingShingle Rotation assisted diffusion of water trimers on Pd{111}
Ranea, Víctor Alejandro
Ciencias Exactas
Water
Pd{111}
Trimer
Diffusion
Rotations
Density functional theory
title_short Rotation assisted diffusion of water trimers on Pd{111}
title_full Rotation assisted diffusion of water trimers on Pd{111}
title_fullStr Rotation assisted diffusion of water trimers on Pd{111}
title_full_unstemmed Rotation assisted diffusion of water trimers on Pd{111}
title_sort Rotation assisted diffusion of water trimers on Pd{111}
dc.creator.none.fl_str_mv Ranea, Víctor Alejandro
Andres, P. L. de
author Ranea, Víctor Alejandro
author_facet Ranea, Víctor Alejandro
Andres, P. L. de
author_role author
author2 Andres, P. L. de
author2_role author
dc.subject.none.fl_str_mv Ciencias Exactas
Water
Pd{111}
Trimer
Diffusion
Rotations
Density functional theory
topic Ciencias Exactas
Water
Pd{111}
Trimer
Diffusion
Rotations
Density functional theory
dc.description.none.fl_txt_mv Diffusion barriers for a cluster of three water molecules on Pd{111} have been estimated from ab-initio Density Functional Theory. A model for the diffusion of a cluster of three water molecules (trimer) based in rotations yields a simple explanation of why the cluster can diffuse faster than a single water molecule by a factor ≈ 10² [1]. This model is based on the differences between the adsorption geometry for the three molecules forming the trimer. One member interacts strongly with the surface and sits closer to the surface (d) while the other two interact weakly and stay at a larger separation from the surface (u). The trimer rotates nearly freely around the axis determined by the d-like monomer. Translations of the whole trimer imply breaking the strong interaction of the d-like molecule with the surface with a high energy cost. Alternatively, thermal fluctuations can exchange the position of the molecule sitting closer to the surface with a lower energetic cost. Rotations around different axis yield a diffusion mechanism where the strong interaction is maintained along the diffusion path, therefore lowering the effective activation barrier.
Facultad de Ciencias Exactas
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
description Diffusion barriers for a cluster of three water molecules on Pd{111} have been estimated from ab-initio Density Functional Theory. A model for the diffusion of a cluster of three water molecules (trimer) based in rotations yields a simple explanation of why the cluster can diffuse faster than a single water molecule by a factor ≈ 10² [1]. This model is based on the differences between the adsorption geometry for the three molecules forming the trimer. One member interacts strongly with the surface and sits closer to the surface (d) while the other two interact weakly and stay at a larger separation from the surface (u). The trimer rotates nearly freely around the axis determined by the d-like monomer. Translations of the whole trimer imply breaking the strong interaction of the d-like molecule with the surface with a high energy cost. Alternatively, thermal fluctuations can exchange the position of the molecule sitting closer to the surface with a lower energetic cost. Rotations around different axis yield a diffusion mechanism where the strong interaction is maintained along the diffusion path, therefore lowering the effective activation barrier.
publishDate 2016
dc.date.none.fl_str_mv 2016-06
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://sedici.unlp.edu.ar/handle/10915/131788
url http://sedici.unlp.edu.ar/handle/10915/131788
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/0039-6028
info:eu-repo/semantics/altIdentifier/arxiv/1604.00174
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.susc.2015.10.052
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
256-261
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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