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Electron localization and delocalization indices for solids.

Alexey I Baranov¹, Miroslav Kohout

¹Max Planck Institute for Chemical Physics of Solids, Nöthnitzer Strasse 40, 01187, Dresden, Germany. baranov@cpfs.mpg.de.

Journal of Computational Chemistry

|May 4, 2011

Summary

This summary is machine-generated.

This study introduces electron localization and delocalization indices for analyzing chemical bonds in periodic systems using density functional theory (DFT) calculations. The method successfully characterizes various bonding types, advancing solid-state chemistry analysis.

Keywords:

ELI QTAIM chemical bonding delocalization indices localization indices solids

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Area of Science:

Quantum chemistry
Solid-state physics
Materials science

Background:

Electron localization and delocalization indices are vital for molecular bonding analysis.
Previous applications were limited to simple periodic models.
A need exists to extend these indices to complex solid-state systems.

Purpose of the Study:

To implement and evaluate electron localization and delocalization indices for solid-state density functional theory (DFT) calculations.
To compare the results with Ponec's analytical model.
To characterize different chemical bonding types in periodic systems.

Main Methods:

Integration of the exchange-correlation part of pair density over QTAIM atoms.
Application of solid-state DFT calculations.
Analysis of ionic, covalent, and metallic compounds.

Main Results:

Successful implementation of electron localization and delocalization indices for solid-state DFT.
Comparison with Ponec's model showed good agreement.
Distinct bonding features were identified for ionic (NaCl), covalent (diamond, graphite), and metallic (Na, Cu) systems.

Conclusions:

The developed method is effective for analyzing chemical bonding in periodic systems.
Delocalization indices provide insights into the nature of ionic, covalent, and metallic bonds.
This approach expands the applicability of electron indices to solid-state materials.