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A quantitative relationship between electron localization function and the strength of physical binding.

Kim-Jonas Ylivainio1, Ali Sufyan1, J Andreas Larsson1,2

  • 1Applied Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå,University of Technology, SE-97187 Luleå, Sweden.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|April 14, 2025
PubMed
Summary
This summary is machine-generated.

Electron Localization Function (ELF) quantifies electron distribution, revealing strong linear correlations with binding energies in molecular systems. This method accurately predicts intermolecular interaction strengths, aiding materials science applications.

Keywords:
binding energydensity functional theory (DFT)electron localization function (ELF)exchange-correlation functionalsvan der Waals interactions

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Quantum Chemistry

Background:

  • Electron Localization Function (ELF) provides insights into chemical bonding and electron distribution in materials.
  • Van der Waals (vdW) interactions are crucial for crystalline molecular materials but challenging to calculate accurately.
  • Accurate binding energy calculations are essential for understanding and designing molecular materials and supramolecular synthons.

Purpose of the Study:

  • To investigate the correlation between ELF and binding energy in bimolecular systems.
  • To explore the utility of ELF as a quantitative metric for assessing intermolecular interaction strengths.
  • To identify accurate and efficient computational methods for calculating binding energies.

Main Methods:

  • Utilized density functional theory (DFT) to evaluate seven exchange-correlation (xc) functionals.
  • Compared DFT-calculated binding energies with coupled cluster (CC) reference values.
  • Analyzed the correlation between ELF values and binding energies across 95 bimolecular systems.

Main Results:

  • Established a strong linear correlation (R² = 0.960) between ELF and binding energies.
  • Identified rev-vdW-DF2 as a highly precise functional and Perdew-Burke-Ernzerhof-D3(BJ) as computationally efficient.
  • Demonstrated ELF's capability to differentiate between weak and strong vdW interactions.

Conclusions:

  • ELF serves as a reliable quantitative measure for interaction strengths in molecular systems.
  • The findings enable direct derivation of binding energies from ELF within unit cells, simplifying calculations.
  • A potential systematic error in current xc-functionals for describing specific hydrogen bonding configurations was identified.