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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Benchmarking Quantum Chemical Methods for Optical Absorption in Boron Wheels.

Ravindra Shinde1

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|August 29, 2019
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Summary

We benchmarked quantum chemical methods for boron cluster optical absorption. CAM-B3LYP and ωB97xD density functionals closely matched the equation-of-motion coupled-cluster singles doubles (EOM-CCSD) results for these boron wheel clusters.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Boron clusters, particularly planar boron wheels, exhibit unique electronic and optical properties.
  • Accurate theoretical prediction of optical absorption is crucial for understanding and designing novel materials.

Purpose of the Study:

  • To benchmark various quantum chemical methods for calculating optical absorption spectra of planar boron wheel clusters (B7, B8, B9).
  • To identify the most accurate density functional theory (DFT) functionals for predicting these spectra.

Main Methods:

  • Geometry optimization of neutral planar boron wheels (B7, B8, B9) using coupled-cluster singles doubles (CCSD) theory.
  • Calculation of optical absorption spectra using configuration interaction singles (CIS), random phase approximation (RPA), equation-of-motion coupled-cluster singles doubles (EOM-CCSD), and time-dependent DFT (TD-DFT) with various functionals.
  • Analysis of optical excitation nature using natural transition orbital (NTO) analysis.

Main Results:

  • Significant variations in optical absorption spectra were observed across different DFT functionals.
  • CAM-B3LYP and ωB97xD functionals showed excellent agreement with the EOM-CCSD benchmark spectra.
  • PBE0, B3LYP, and B3PW91 functionals yielded spectra that were red-shifted compared to EOM-CCSD.

Conclusions:

  • CAM-B3LYP and ωB97xD are recommended DFT functionals for accurate optical absorption calculations of planar boron wheel clusters.
  • The study provides insights into the performance of different quantum chemical methods for electronic spectroscopy of boron nanostructures.