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Issue 40, 2016
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Dynamical behavior of boron clusters

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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.

Graphical abstract: Dynamical behavior of boron clusters

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Publication details

The article was received on 11 Aug 2016, accepted on 23 Sep 2016 and first published on 26 Sep 2016


Article type: Paper
DOI: 10.1039/C6NR06383G
Nanoscale, 2016,8, 17639-17644

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    Dynamical behavior of boron clusters

    S. Jalife, L. Liu, S. Pan, J. L. Cabellos, E. Osorio, C. Lu, T. Heine, K. J. Donald and G. Merino, Nanoscale, 2016, 8, 17639
    DOI: 10.1039/C6NR06383G

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