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

Kashinath T. Chavan, Ihsan Boustani, Alok Shukla

TL;DR

This study addresses the structural, electronic, and optical properties of cage-like boron clusters in the size range B20–B122 using first-principles DFT and TDDFT with a 6-31G(d,p) basis. Dynamic stability is evaluated via vibrational analysis, and thermodynamic stability via binding energy per atom, revealing B32 as the most stable small cage and B92 among large cages. TDDFT-calculated optical absorption spectra show significant visible-range activity (up to ~7 eV) with cluster-dependent peaks, underscoring potential optoelectronic applications and tunability through cage size and geometry. The findings highlight size- and shape-dependent stability and optical properties, and suggest paths for encapsulation or endohedral doping to tailor electronic and spintronic functionalities.

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 the framework of density-functional theory (DFT), employing 6-31G(d, p) extended basis set. The dynamic stability of the clusters is analyzed through the vibrational frequency analysis, while to study the thermodynamic stability, we computed their binding energies per atom. The results suggest that the 32- and 92-atom cages are the most stable among the small and the large structures. The optical absorption spectra of these cages is computed using the time-dependent densityfunctional theory (TDDFT), which suggests their applications in optoelectronic devices in the visible range of the spectrum.

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

TL;DR

This study addresses the structural, electronic, and optical properties of cage-like boron clusters in the size range B20–B122 using first-principles DFT and TDDFT with a 6-31G(d,p) basis. Dynamic stability is evaluated via vibrational analysis, and thermodynamic stability via binding energy per atom, revealing B32 as the most stable small cage and B92 among large cages. TDDFT-calculated optical absorption spectra show significant visible-range activity (up to ~7 eV) with cluster-dependent peaks, underscoring potential optoelectronic applications and tunability through cage size and geometry. The findings highlight size- and shape-dependent stability and optical properties, and suggest paths for encapsulation or endohedral doping to tailor electronic and spintronic functionalities.

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 the framework of density-functional theory (DFT), employing 6-31G(d, p) extended basis set. The dynamic stability of the clusters is analyzed through the vibrational frequency analysis, while to study the thermodynamic stability, we computed their binding energies per atom. The results suggest that the 32- and 92-atom cages are the most stable among the small and the large structures. The optical absorption spectra of these cages is computed using the time-dependent densityfunctional theory (TDDFT), which suggests their applications in optoelectronic devices in the visible range of the spectrum.
Paper Structure (5 sections, 1 equation, 3 figures, 1 table)

This paper contains 5 sections, 1 equation, 3 figures, 1 table.

Table of Contents

  1. Introduction
  2. Computational details
  3. Results and discussion
  4. Summary and conclusions
  5. Conflicts of interest

Figures (3)

  • Figure 1: The optimized geometries of the boron cage-like clusters, BN , where N denotes the number of constituting boron atoms. The structures are either hollow or encapsulated cages.
  • Figure 2: The linear optical absorption spectra of boron clusters computed using TDDFT approach, at the 6-31G(d,p)/B3LYP level of theory.
  • Figure 3: The binding energies per atom of the boron clusters. The dotted line is a guide to the eye.