Geometry, electronic structure, and optical properties of boron cages: A first-principles DFT study

Key Points

• To systematically study the geometry, electronic structure, and optical properties of boron cages.
• Conducted a DFT study of boron clusters with 20 to 122 atoms.
• Analyzed structural and electronic properties of the boron cages.
• Evaluated optical properties based on electronic configurations.
• Identified distinct geometries of boron cages based on atom count.
• Observed unique electronic structures across different clusters.
• Determined optical properties that may have relevance in material science applications.