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Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials
Martin Stöhr1, Mainak Sadhukhan1,2, Yasmine S Al-Hamdani1,3
1Department of Physics and Materials Science, University of Luxembourg, Luxembourg, L-1511, Luxembourg.
Nature Communications
|January 9, 2021
Summary
Coulomb interactions from quantum fluctuations in molecules can significantly impact van der Waals forces, especially in supramolecular systems and nanostructures. This study highlights their importance for understanding collective behavior in materials.
Area of Science:
- Physical Chemistry
- Materials Science
- Quantum Mechanics
Background:
- Mutual Coulomb interactions between electrons are fundamental to many physical and chemical phenomena.
- Quantum van der Waals interactions are typically considered to arise from electron density modifications, with associated Coulombic contributions often deemed negligible.
Purpose of the Study:
- To identify and analyze the Coulomb interaction between dipolar quantum fluctuations in van der Waals complexes and materials.
- To investigate the significance of these interactions in supramolecular systems and nanostructured materials.
Main Methods:
- Detailed theoretical study of Coulomb interactions involving dipolar quantum fluctuations.
- Analysis of electron density modifications in van der Waals systems.
Main Results:
- Demonstrated that Coulomb contributions from dipolar quantum fluctuations can be substantial (up to 6 kJ/mol) in supramolecular systems and nanostructures.
- Showed that these contributions can qualitatively alter long-range van der Waals interactions.
Conclusions:
- Advocates for the systematic inclusion of Dipole-Correlated Coulomb Singles in computational studies of large molecular systems.
- Suggests these interactions are crucial for explaining collective behaviors observed in nanostructured materials.
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