Jump to main content
Jump to site search

Issue 5, 2017
Previous Article Next Article

B40 cluster stability, reactivity, and its planar structural precursor

Author affiliations

Abstract

We report a comprehensive first-principles study of the structural and chemical properties of the recently discovered B40 cage. It is found to be highly reactive and can exothermically dimerize, regardless of the orientation, by overcoming a small energy barrier ≃0.06 eV. The energy gap of the system varies widely with the aggregation of the increasing number of B40 cages, from 3.14 eV in a single B40, to 1.54 eV in the dimer, to 1.25 eV in the trimer. We also explore a recipe for protecting the B40 cage by sheathing it within a carbon shell and identify carbon nanotubes with a radius of ∼6 Å as optimal hosts for an isolated cage. It is demonstrated that B40 can be unfolded into a planar ‘molecule’ that tessellates the plane. The corresponding 2D boron sheet constitutes a structural precursor foldable into this unique boron cage structure of current interest.

Graphical abstract: B40 cluster stability, reactivity, and its planar structural precursor

Back to tab navigation
Please wait while Download options loads

Supplementary files

Publication details

The article was received on 04 Dec 2016, accepted on 09 Jan 2017 and first published on 09 Jan 2017


Article type: Communication
DOI: 10.1039/C6NR09385J
Citation: Nanoscale, 2017,9, 1805-1810
  •   Request permissions

    B40 cluster stability, reactivity, and its planar structural precursor

    Y. Yang, Z. Zhang, E. S. Penev and B. I. Yakobson, Nanoscale, 2017, 9, 1805
    DOI: 10.1039/C6NR09385J

Search articles by author