Home Publications Research Grants Inventions & Patents Awards Additional Research Activities Faculties & Institutions Research Areas

Dynamical behavior of boron clusters

Jalife S, Liu L, Pan S, Luis Cabellos J, Osorio E, Lu C, Heine T, Donald KJ, Merino G (2016)

---

Publication Type: Journal article

Publication year: 2016

Journal

Book Volume: 8

Pages Range: 17639-17644

Journal Issue: 40

DOI: 10.1039/c6nr06383g

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.

Involved external institutions

How to cite

APA:

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

MLA:

Jalife, Said, et al. "Dynamical behavior of boron clusters." Nanoscale 8.40 (2016): 17639-17644.

BibTeX: Download