A quasi-plane IrB₁₈^- cluster with high stability.

Area of Science:

• Inorganic Chemistry
• Computational Chemistry
• Materials Science

Background:

• Boron clusters are known for their unique structural diversity and electronic properties.
• Doping with transition metals like iridium can significantly alter cluster stability and characteristics.

Purpose of the Study:

• To investigate the structural evolution of neutral and anionic iridium-doped boron clusters (IrB_n^0/-, n=10-20).
• To identify stable cluster structures and understand the electronic factors governing their stability.

Main Methods:

• Employed the Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO) method for structural searching.
• Utilized density functional theory (DFT) calculations for electronic structure and stability analysis.
• Performed molecular orbital (MO) and adaptive natural density partitioning (AdNDP) analyses to probe bonding characteristics.

Main Results:

• Identified a highly stable, quasi-plane IrB₁₈^- cluster as a key structure within the studied size range.
• Demonstrated that the exceptional stability of IrB₁₈^- arises from strong covalent interactions between iridium's 5d orbitals and boron's 2p orbitals.

Conclusions:

• The study reveals significant insights into the structural landscape of metal-doped boron clusters.
• The findings provide a foundation for understanding and designing other metal-boron cluster systems with tailored electronic properties.