The effects of halogen elements on the opening of an icosahedral B12 framework

Liang Fa Gong, Wei Li, Edison Osorio, Xin Min Wu, Thomas Heine, Lei Liu

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The fully halogenated or hydrogenated B12X12 2- (X = H, F, Cl, Br and I) clusters are confirmed to be icosahedral. On the other hand, the bare B12 cluster is shown to have a planar structure. A previous study showed that a transformation from an icosahedron to a plane happens when 5 to 7 iodine atoms are remained [P. Farràs et al., Chem. - Eur. J. 18, 13208-13212 (2012)]. Later, the transition was confirmed to be seven iodine atoms based on an infrared spectroscopy study [M. R. Fagiania et al., Chem. Phys. Lett. 625, 48-52 (2015)]. In this study, we investigated the effects of different halogen atoms on the opening of the B12 icosahedral cage by means of density functional theory calculations. We found that the halogen elements do not have significant effects on the geometries of the clusters. The computed infrared (IR) spectra show similar representative peaks for all halogen doped clusters. Interestingly, we found a blue-shift in the IR spectra with the increase in the mass of the halogen atoms. Further, we compared the Gibbs free energies at different temperatures for different halogen atoms. The results show that the Gibbs free energy differences between open and close structures of B12X7 - become larger when heavier halogen atoms are presented. This interesting finding was subsequently investigated by the energy decomposition analysis.

Idioma originalInglés
Número de artículo144302
PublicaciónJournal of Chemical Physics
EstadoPublicada - 14 oct 2017

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