Understanding the stable boron clusters: A bond model and first-principles calculations based on high-throughput...

Area of Science:

• Materials Science
• Computational Chemistry
• Condensed Matter Physics

Background:

• Boron clusters exhibit unique electronic properties leading to diverse structures.
• Recent studies suggest planar boron fragments with vacancies.

Purpose of the Study:

• To perform high-throughput screening of boron clusters (Bn, n=30-51).
• To determine stable boron cluster structures, including those with vacancies.
• To explain the stability of planar boron clusters and cages.

Main Methods:

• First-principles calculations.
• High-throughput screening of various cluster shapes and vacancy distributions.

Main Results:

• Identified stable structures for boron clusters Bn (n=30-51).
• Discovered a stable planar B49 cluster featuring a double-hexagon vacancy.
• Proposed a model for 2-center-2-electron (2c-2e) and 3-center-2-electron (3c-2e) bond distribution.

Conclusions:

• The proposed model explains the stability of planar boron clusters and cages.
• The findings provide insights into the electronic properties and structural diversity of boron clusters.