Ítem
| Ministerio de Ciencia e Innovación (Espanya) | |
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Liu, Lei
Moreno, Diego Osorio, Edison Castro Aguilera, Abril Carolina Pan, Sudip Chattaraj, Pratim K. Heine, Thomas Merino, Gabriel |
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| 2 març 2016 | |
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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 |
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| application/pdf | |
| http://hdl.handle.net/10256/13480 | |
| eng | |
| Royal Society of Chemistry (RSC) | |
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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/ |
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| Tots els drets reservats | |
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Enllaços químics
Chemical bonds Química quàntica Quantum chemistry |
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| Structure and bonding of IrB12: converting a rigid boron B12 platelet to a Wankel motor | |
| info:eu-repo/semantics/article | |
| DUGiDocs |
