Dynamical behavior of boron clusters. Issue 40 (3rd October 2016)

• Record Type: Journal Article
• Authors: Jalife, Said; Liu, Lei; Pan, Sudip; Cabellos, José Luis; Osorio, Edison; Lu, Cheng; Heine, Thomas; Donald, Kelling J.; Merino, Gabriel
• Is Part Of: Nanoscale. Volume 8:Issue 40(2016)
• Page Start: 17639
• Page End: 17644
• Publication Date: 2016-10-03
• Subjects: Nanoscience -- Periodicals; Nanotechnology -- Periodicals; 620.505
• DOI: 10.1039/c6nr06383g
• Languages: English
• ISSNs: 2040-3364

Abstract

Abstract : A proper combination of electronic and geometrical factors including relative sizes and symmetries of inner and outer rings, intactness of the σ-skeleton during rotation and a square–diamond–square rotational mechanism results low rotational barrier in planar or quasi-planar boron clusters. 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.