On predicting bonding patterns of small clusters of alkaline-earth (Be, Mg) and triel (B, Al) fluorides: a balance between atomic size and electron-deficient character

The structures, bonding and stability of (MF2)m:(M´F3)n (M = Be, Mg; M´ = B, Al; m = 0,1,2; n = 0,1,2) clusters were obtained at the B3LYP/aug-cc-pVTZ level of theory. To understand trends across this set of closely related atoms, an analysis of the results obtained using atoms in molecules (AIM), e...

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Autores: Montero Campillo, M. Merced, Alkorta, Ibon, Mo Romero, Otilia, Elguero, José, Yáñez Montero, Manuel
Tipo de recurso: artículo
Fecha de publicación:2022
País:España
Institución:Universidad Autónoma de Madrid
Repositorio:Biblos-e Archivo. Repositorio Institucional de la UAM
Idioma:inglés
OAI Identifier:oai:repositorio.uam.es:10486/711537
Acceso en línea:http://hdl.handle.net/10486/711537
https://dx.doi.org/10.1080/00268976.2022.2086935
Access Level:acceso abierto
Palabra clave:Alkaline-earth fluorides
bonding patterns & stability trends
DFT calculations
penta-coordinated Al
triel fluorides
Química
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spelling On predicting bonding patterns of small clusters of alkaline-earth (Be, Mg) and triel (B, Al) fluorides: a balance between atomic size and electron-deficient characterMontero Campillo, M. MercedAlkorta, IbonMo Romero, OtiliaElguero, JoséYáñez Montero, ManuelAlkaline-earth fluoridesbonding patterns & stability trendsDFT calculationspenta-coordinated Altriel fluoridesQuímicaThe structures, bonding and stability of (MF2)m:(M´F3)n (M = Be, Mg; M´ = B, Al; m = 0,1,2; n = 0,1,2) clusters were obtained at the B3LYP/aug-cc-pVTZ level of theory. To understand trends across this set of closely related atoms, an analysis of the results obtained using atoms in molecules (AIM), electron localisation function (ELF) and electron density shift (EDS) approaches, permits to identify subtle dissimilarities when the first-row elements, Be and B, are replaced by the second-row counterparts, Mg and Al. For dimers this replacement involves an increase in the bonding enthalpies as a direct consequence of a much larger ionic character of the derivatives including second-row elements. For trimers and tetramers, rather stable structures involving penta-coordinated aluminium atoms are formed, which are not found for the B-containing analogues. In all clusters investigated the electronic environment around each monomer does not change significantly neither with nature of the monomers interacting with it or with the size of the cluster, though some small cooperative effects are observed when analyzing the binding enthalpies. The important consequence is that the stability of larger clusters can be easily predicted through a statistical treatment of the values obtained for the smaller onesThis work was supported by Ministerio de Ciencia, Innovación y Universidades of Spain: [Grant Number PID2019-110091GB I00, PID2021-125207NB-C31, PID2021-125207NB-C32]Taylor & FrancisDepartamento de QuímicaFacultad de Ciencias20222022-05-31research articlehttp://purl.org/coar/resource_type/c_2df8fbb1VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10486/711537https://dx.doi.org/10.1080/00268976.2022.2086935reponame:Biblos-e Archivo. Repositorio Institucional de la UAMinstname:Universidad Autónoma de MadridInglésengopen accesshttp://purl.org/coar/access_right/c_abf2info:eu-repo/semantics/openAccessoai:repositorio.uam.es:10486/7115372026-06-23T12:46:27Z
dc.title.none.fl_str_mv On predicting bonding patterns of small clusters of alkaline-earth (Be, Mg) and triel (B, Al) fluorides: a balance between atomic size and electron-deficient character
title On predicting bonding patterns of small clusters of alkaline-earth (Be, Mg) and triel (B, Al) fluorides: a balance between atomic size and electron-deficient character
spellingShingle On predicting bonding patterns of small clusters of alkaline-earth (Be, Mg) and triel (B, Al) fluorides: a balance between atomic size and electron-deficient character
Montero Campillo, M. Merced
Alkaline-earth fluorides
bonding patterns & stability trends
DFT calculations
penta-coordinated Al
triel fluorides
Química
title_short On predicting bonding patterns of small clusters of alkaline-earth (Be, Mg) and triel (B, Al) fluorides: a balance between atomic size and electron-deficient character
title_full On predicting bonding patterns of small clusters of alkaline-earth (Be, Mg) and triel (B, Al) fluorides: a balance between atomic size and electron-deficient character
title_fullStr On predicting bonding patterns of small clusters of alkaline-earth (Be, Mg) and triel (B, Al) fluorides: a balance between atomic size and electron-deficient character
title_full_unstemmed On predicting bonding patterns of small clusters of alkaline-earth (Be, Mg) and triel (B, Al) fluorides: a balance between atomic size and electron-deficient character
title_sort On predicting bonding patterns of small clusters of alkaline-earth (Be, Mg) and triel (B, Al) fluorides: a balance between atomic size and electron-deficient character
dc.creator.none.fl_str_mv Montero Campillo, M. Merced
Alkorta, Ibon
Mo Romero, Otilia
Elguero, José
Yáñez Montero, Manuel
author Montero Campillo, M. Merced
author_facet Montero Campillo, M. Merced
Alkorta, Ibon
Mo Romero, Otilia
Elguero, José
Yáñez Montero, Manuel
author_role author
author2 Alkorta, Ibon
Mo Romero, Otilia
Elguero, José
Yáñez Montero, Manuel
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Departamento de Química
Facultad de Ciencias
dc.subject.none.fl_str_mv Alkaline-earth fluorides
bonding patterns & stability trends
DFT calculations
penta-coordinated Al
triel fluorides
Química
topic Alkaline-earth fluorides
bonding patterns & stability trends
DFT calculations
penta-coordinated Al
triel fluorides
Química
description The structures, bonding and stability of (MF2)m:(M´F3)n (M = Be, Mg; M´ = B, Al; m = 0,1,2; n = 0,1,2) clusters were obtained at the B3LYP/aug-cc-pVTZ level of theory. To understand trends across this set of closely related atoms, an analysis of the results obtained using atoms in molecules (AIM), electron localisation function (ELF) and electron density shift (EDS) approaches, permits to identify subtle dissimilarities when the first-row elements, Be and B, are replaced by the second-row counterparts, Mg and Al. For dimers this replacement involves an increase in the bonding enthalpies as a direct consequence of a much larger ionic character of the derivatives including second-row elements. For trimers and tetramers, rather stable structures involving penta-coordinated aluminium atoms are formed, which are not found for the B-containing analogues. In all clusters investigated the electronic environment around each monomer does not change significantly neither with nature of the monomers interacting with it or with the size of the cluster, though some small cooperative effects are observed when analyzing the binding enthalpies. The important consequence is that the stability of larger clusters can be easily predicted through a statistical treatment of the values obtained for the smaller ones
publishDate 2022
dc.date.none.fl_str_mv 2022
2022-05-31
dc.type.none.fl_str_mv research article
http://purl.org/coar/resource_type/c_2df8fbb1
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10486/711537
https://dx.doi.org/10.1080/00268976.2022.2086935
url http://hdl.handle.net/10486/711537
https://dx.doi.org/10.1080/00268976.2022.2086935
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Taylor & Francis
publisher.none.fl_str_mv Taylor & Francis
dc.source.none.fl_str_mv reponame:Biblos-e Archivo. Repositorio Institucional de la UAM
instname:Universidad Autónoma de Madrid
instname_str Universidad Autónoma de Madrid
reponame_str Biblos-e Archivo. Repositorio Institucional de la UAM
collection Biblos-e Archivo. Repositorio Institucional de la UAM
repository.name.fl_str_mv
repository.mail.fl_str_mv
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