DUGiDocsStructure and bonding of IrB12: converting a rigid boron B12 platelet to a Wankel motor
dc.contributor.author
dc.date.accessioned
2017-02-01T12:48:24Z
dc.date.available
2017-02-01T12:48:24Z
dc.date.issued
2016-03-02
dc.identifier.issn
2046-2069
dc.identifier.uri
dc.description.abstract
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
dc.description.sponsorship
ACC thanks MICINN, project CTQ201125086/BQU and BES2012052792
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry (RSC)
dc.relation
info:eu-repo/grantAgreement/MICINN//CTQ2011-25086/ES/MODELIZACION MULTIESCALAR EN (BIO)QUIMICA/
dc.relation.isformatof
Reproducció digital del document publicat a: http://dx.doi.org/10.1039/c6ra02992b
dc.relation.ispartof
© RSC Advances., 2016, vol. 6, p. 27177-27182
dc.relation.ispartofseries
Articles publicats (D-Q)
dc.rights
Tots els drets reservats
dc.title
Structure and bonding of IrB12: converting a rigid boron B12 platelet to a Wankel motor
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/embargoedAccess
dc.embargo.terms
Cap
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2026-01-01
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
026096
dc.contributor.funder
dc.relation.ProjectAcronym