Structure, stability and bonding of the leapfrog B₂₄ ^{0 ,±1,±2}

Area of Science:

• Computational chemistry
• Materials science
• Boron chemistry

Background:

• Boron clusters exhibit diverse structures and properties.
• Understanding B24 cluster stability and electronic behavior is crucial for materials design.

Purpose of the Study:

• To construct and characterize novel structural motifs of B24 clusters using the leapfrog transformation.
• To investigate the stability and electronic properties of these new B24 isomers.

Main Methods:

• Computational modeling to construct new B24 cluster structures.
• Analysis of electronic structure, including nucleus-independent chemical shift (NICS) and electron localization function (ELF).
• Evaluation of relative stability for neutral and ionic states of different isomers.

Main Results:

• Two new B24 structural motifs were identified: a bowl-shaped cluster with a square vacancy and a quasi-planar 2D triangular boron sheet.
• The planar B24 isomer and its ionic forms are generally more stable than the bowl-shaped isomers, except for the dicationic state.
• Leapfrog B24 clusters display aromatic characteristics, confirmed by NICS, ELF, and ring current mapping.

Conclusions:

• The leapfrog transformation provides a pathway to novel B24 cluster architectures.
• The stability of B24 isomers is sensitive to charge state and structural configuration.
• Leapfrog B24 clusters exhibit aromaticity, suggesting potential applications in electronic materials.