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

Kashinath T Chavan; Ihsan Boustani; Alok Shukla

doi:10.1039/d5cp04475h

January 1, 2026Physical Chemistry Chemical Physics

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

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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.

Implication

First-principles analysis reveals insights into geometric and electronic structure in boron clusters, implying potential applications.

Abstract

A systematic study of the structural, electronic, and optical properties of cage-like boron clusters, with the number of constituent atoms ranging from 20 to 122, has been carried out within...

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Cite This Study

Chavan et al. (2026) studied this question.

synapsesocial.com/papers/69fa97ce04f884e66b531b8e https://doi.org/10.1039/d5cp04475h

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

Key Points

Implication

Abstract

Discussion

Cite This Study

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

Key Points

Implication

Abstract

Discussion

Cite This Study

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