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Dynamical behavior of boron clusters.

Journal Article


Abstract


  • Several of the lowest energy structures of small and medium sized boron clusters are two-dimensional systems made up of a pair of concentric rings. In some cases, the barriers to the rotation of one of those rings relative to the other are remarkably low. We find that a combination of electronic and geometrical factors, including apparently the relative sizes and symmetries of the inner and outer rings, are decisive for the diminished barriers to in-plane rotation in these two dimensional clusters. A sufficiently large outer ring is important; for instance, expansion of the outer ring by a single atom may reduce the barrier significantly. A crucial factor for an apparent rotation is that the σ-skeleton of the individual rings remains essentially intact during the rotation. Finally, the transition state for the rotation of the inner ring comprises the transformation of a square into a diamond, which may be linked to a mechanism suggested decades ago for the isomerization of carboranes and boranes.

Publication Date


  • 2016

Citation


  • Jalife, S., Liu, L., Pan, S., Cabellos, J. L., Osorio, E., Lu, C., . . . Merino, G. (2016). Dynamical behavior of boron clusters.. Nanoscale, 8(40), 17639-17644. doi:10.1039/c6nr06383g

Web Of Science Accession Number


Start Page


  • 17639

End Page


  • 17644

Volume


  • 8

Issue


  • 40

Abstract


  • Several of the lowest energy structures of small and medium sized boron clusters are two-dimensional systems made up of a pair of concentric rings. In some cases, the barriers to the rotation of one of those rings relative to the other are remarkably low. We find that a combination of electronic and geometrical factors, including apparently the relative sizes and symmetries of the inner and outer rings, are decisive for the diminished barriers to in-plane rotation in these two dimensional clusters. A sufficiently large outer ring is important; for instance, expansion of the outer ring by a single atom may reduce the barrier significantly. A crucial factor for an apparent rotation is that the σ-skeleton of the individual rings remains essentially intact during the rotation. Finally, the transition state for the rotation of the inner ring comprises the transformation of a square into a diamond, which may be linked to a mechanism suggested decades ago for the isomerization of carboranes and boranes.

Publication Date


  • 2016

Citation


  • Jalife, S., Liu, L., Pan, S., Cabellos, J. L., Osorio, E., Lu, C., . . . Merino, G. (2016). Dynamical behavior of boron clusters.. Nanoscale, 8(40), 17639-17644. doi:10.1039/c6nr06383g

Web Of Science Accession Number


Start Page


  • 17639

End Page


  • 17644

Volume


  • 8

Issue


  • 40