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

Research output: Contribution to journalArticlepeer-review

42 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)17639-17644
Number of pages6
JournalNanoscale
Volume8
Issue number40
DOIs
Publication statusPublished - 2016 Oct 28

Bibliographical note

Publisher Copyright:
This journal is © The Royal Society of Chemistry 2016.

All Science Journal Classification (ASJC) codes

  • Materials Science(all)

Fingerprint Dive into the research topics of 'Dynamical behavior of boron clusters'. Together they form a unique fingerprint.

Cite this