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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 ‘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

ACC thanks MICINN, project CTQ201125086/BQU and BES2012052792

Royal Society of Chemistry (RSC)

Director: Ministerio de Ciencia e Innovación (Espanya)
Autor: Liu, Lei
Moreno, Diego
Osorio, Edison
Castro Aguilera, Abril Carolina
Pan, Sudip
Chattaraj, Pratim K.
Heine, Thomas
Merino, Gabriel
Data: 2 març 2016
Resum: 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
ACC thanks MICINN, project CTQ201125086/BQU and BES2012052792
Format: application/pdf
Accés al document: http://hdl.handle.net/10256/13480
Llenguatge: eng
Editor: Royal Society of Chemistry (RSC)
Col·lecció: info:eu-repo/semantics/altIdentifier/doi/10.1039/c6ra02992b
info:eu-repo/semantics/altIdentifier/issn/2046-2069
info:eu-repo/grantAgreement/MICINN//CTQ2011-25086/ES/MODELIZACION MULTIESCALAR EN (BIO)QUIMICA/
Drets: Tots els drets reservats
Matèria: Enllaços químics
Chemical bonds
Química quàntica
Quantum chemistry
Títol: Structure and bonding of IrB12: converting a rigid boron B12 platelet to a Wankel motor
Tipus: info:eu-repo/semantics/article
Repositori: DUGiDocs

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