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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
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Distinguishing between chemical bonding and physical binding using electron localization function (ELF).

Konstantinos Koumpouras1, J Andreas Larsson1

  • 1Applied Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå University of Technology, SE-971 87 Luleå, Sweden.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|March 17, 2020
PubMed
Summary
This summary is machine-generated.

The electron localization function (ELF) can distinguish chemical bonding from physical binding by analyzing electron density. This method effectively characterizes various bond types, from strong covalent bonds to weak van der Waals interactions.

Keywords:
binding energychemisorptionelectron localisation function (ELF)first-principles calculationsphysisorptionvdW binding

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Area of Science:

  • Materials Science
  • Quantum Chemistry

Background:

  • Distinguishing chemical bonding from physical binding is typically based on interaction strength and length.
  • However, exceptions exist, making differentiation challenging.
  • Analyzing electron density offers a fundamental approach to classifying interactions.

Purpose of the Study:

  • To investigate the utility of the electron localization function (ELF) in differentiating chemical and physical binding.
  • To categorize various bonding types using ELF and electron population analysis.
  • To assess the capability of ELF in characterizing both strong and weak interactions.

Main Methods:

  • Density functional theory (DFT) calculations were employed.
  • The electron localization function (ELF) was analyzed for typical molecules and crystals.
  • Electron population analysis was performed in interaction regions.

Main Results:

  • The ELF method successfully differentiates shared-electron (chemical) and unshared-electron (physical) interactions.
  • ELF analysis provides valuable insights into covalent, metallic, ionic, hydrogen, and van der Waals binding.
  • Charge integration and ELF profiling correlate with bonding/binding strength, from triple bonds to dispersion forces.

Conclusions:

  • The electron localization function is a versatile tool for characterizing diverse chemical and physical binding interactions.
  • ELF analysis, combined with electron population data, enables robust classification of bonding types.
  • This approach extends beyond strong covalent bonds to effectively analyze weaker interactions like van der Waals forces.