Dynamical behavior of boron clusters

Said Jalife, Lei Liu, Sudip Pan, José Luis Cabellos, Edison Osorio, Cheng Lu, Thomas Heine, Kelling J. Donald, Gabriel Merino

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

43 Citas (Scopus)


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.

Idioma originalInglés
Páginas (desde-hasta)17639-17644
Número de páginas6
EstadoPublicada - 28 oct 2016


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