Structure and bonding of IrB12: converting a rigid boron B12 platelet to a Wankel motor

The globalminimum of IrB12 is a C3v symmetric bowl-like structure in which the Ir atomis located on the concave side of the bowl, similar to its lighter congeners, CoB12 and RhB12 clusters. Although all these MB12 (M ¼ Co, Rh, Ir) clusters show dynamical behaviour, analogous to that of the so-called...

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Detalhes bibliográficos
Autores: Liu, Lei, Moreno, Diego, Osorio, Edison, Castro Aguilera, Abril Carolina, Pan, Sudip, Chattaraj, Pratim K., Heine, Thomas, Merino, Gabriel
Formato: artículo
Estado:Versión publicada
Fecha de publicación:2016
País:España
Recursos:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:10256/13480
Acesso em linha:http://hdl.handle.net/10256/13480
Access Level:acceso embargado
Palavra-chave:Enllaços químics
Chemical bonds
Química quàntica
Quantum chemistry
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spelling Structure and bonding of IrB12: converting a rigid boron B12 platelet to a Wankel motorLiu, LeiMoreno, DiegoOsorio, EdisonCastro Aguilera, Abril CarolinaPan, SudipChattaraj, Pratim K.Heine, ThomasMerino, GabrielEnllaços químicsChemical bondsQuímica quànticaQuantum chemistryThe globalminimum of IrB12 is a C3v symmetric bowl-like structure in which the Ir atomis located on the concave side of the bowl, similar to its lighter congeners, CoB12 and RhB12 clusters. Although all these MB12 (M ¼ Co, Rh, Ir) clusters show dynamical behaviour, analogous to that of the so-called ‘Wankel motors’, the energy barrier for the rotation of the inner B3 ring within the peripheral B9 ring is the lowest in the IrB12 case (5.0 kcal mol 1 only). The geometrical feature along with the lower interaction energy between B3 and MB9 moieties are responsible for a smaller rotational energy barrier in IrB12 than those in CoB12 and RhB12 clustersACC thanks MICINN, project CTQ201125086/BQU and BES2012052792Royal Society of Chemistry (RSC)Ministerio de Ciencia e Innovación (Espanya)infoinfo2016info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10256/13480http://hdl.handle.net/10256/13480© RSC Advances., 2016, vol. 6, p. 27177-27182Articles publicats (D-Q)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Inglésinfo:eu-repo/semantics/altIdentifier/doi/10.1039/c6ra02992binfo:eu-repo/semantics/altIdentifier/issn/2046-2069info:eu-repo/grantAgreement/MICINN//CTQ2011-25086Tots els drets reservatsinfo:eu-repo/semantics/embargoedAccessoai:recercat.cat:10256/134802026-05-29T05:05:01Z
dc.title.none.fl_str_mv Structure and bonding of IrB12: converting a rigid boron B12 platelet to a Wankel motor
title Structure and bonding of IrB12: converting a rigid boron B12 platelet to a Wankel motor
spellingShingle Structure and bonding of IrB12: converting a rigid boron B12 platelet to a Wankel motor
Liu, Lei
Enllaços químics
Chemical bonds
Química quàntica
Quantum chemistry
title_short Structure and bonding of IrB12: converting a rigid boron B12 platelet to a Wankel motor
title_full Structure and bonding of IrB12: converting a rigid boron B12 platelet to a Wankel motor
title_fullStr Structure and bonding of IrB12: converting a rigid boron B12 platelet to a Wankel motor
title_full_unstemmed Structure and bonding of IrB12: converting a rigid boron B12 platelet to a Wankel motor
title_sort Structure and bonding of IrB12: converting a rigid boron B12 platelet to a Wankel motor
dc.creator.none.fl_str_mv Liu, Lei
Moreno, Diego
Osorio, Edison
Castro Aguilera, Abril Carolina
Pan, Sudip
Chattaraj, Pratim K.
Heine, Thomas
Merino, Gabriel
author Liu, Lei
author_facet Liu, Lei
Moreno, Diego
Osorio, Edison
Castro Aguilera, Abril Carolina
Pan, Sudip
Chattaraj, Pratim K.
Heine, Thomas
Merino, Gabriel
author_role author
author2 Moreno, Diego
Osorio, Edison
Castro Aguilera, Abril Carolina
Pan, Sudip
Chattaraj, Pratim K.
Heine, Thomas
Merino, Gabriel
author2_role author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv Ministerio de Ciencia e Innovación (Espanya)
dc.subject.none.fl_str_mv Enllaços químics
Chemical bonds
Química quàntica
Quantum chemistry
topic Enllaços químics
Chemical bonds
Química quàntica
Quantum chemistry
description The globalminimum of IrB12 is a C3v symmetric bowl-like structure in which the Ir atomis located on the concave side of the bowl, similar to its lighter congeners, CoB12 and RhB12 clusters. Although all these MB12 (M ¼ Co, Rh, Ir) clusters show dynamical behaviour, analogous to that of the so-called ‘Wankel motors’, the energy barrier for the rotation of the inner B3 ring within the peripheral B9 ring is the lowest in the IrB12 case (5.0 kcal mol 1 only). The geometrical feature along with the lower interaction energy between B3 and MB9 moieties are responsible for a smaller rotational energy barrier in IrB12 than those in CoB12 and RhB12 clusters
publishDate 2016
dc.date.none.fl_str_mv 2016
info
info
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10256/13480
http://hdl.handle.net/10256/13480
url http://hdl.handle.net/10256/13480
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1039/c6ra02992b
info:eu-repo/semantics/altIdentifier/issn/2046-2069
info:eu-repo/grantAgreement/MICINN//CTQ2011-25086
dc.rights.none.fl_str_mv Tots els drets reservats
info:eu-repo/semantics/embargoedAccess
rights_invalid_str_mv Tots els drets reservats
eu_rights_str_mv embargoedAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry (RSC)
publisher.none.fl_str_mv Royal Society of Chemistry (RSC)
dc.source.none.fl_str_mv © RSC Advances., 2016, vol. 6, p. 27177-27182
Articles publicats (D-Q)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,812455

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