Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials

Martin Stöhr, Mainak Sadhukhan, Yasmine S. Al-Hamdani, Jan Hermann and Alexandre Tkatchenko ()
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Martin Stöhr: University of Luxembourg
Mainak Sadhukhan: University of Luxembourg
Yasmine S. Al-Hamdani: University of Luxembourg
Jan Hermann: University of Luxembourg
Alexandre Tkatchenko: University of Luxembourg

Nature Communications, 2021, vol. 12, issue 1, 1-9

Abstract: Abstract Mutual Coulomb interactions between electrons lead to a plethora of interesting physical and chemical effects, especially if those interactions involve many fluctuating electrons over large spatial scales. Here, we identify and study in detail the Coulomb interaction between dipolar quantum fluctuations in the context of van der Waals complexes and materials. Up to now, the interaction arising from the modification of the electron density due to quantum van der Waals interactions was considered to be vanishingly small. We demonstrate that in supramolecular systems and for molecules embedded in nanostructures, such contributions can amount to up to 6 kJ/mol and can even lead to qualitative changes in the long-range van der Waals interaction. Taking into account these broad implications, we advocate for the systematic assessment of so-called Dipole-Correlated Coulomb Singles in large molecular systems and discuss their relevance for explaining several recent puzzling experimental observations of collective behavior in nanostructured materials.

Date: 2021
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Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:12:y:2021:i:1:d:10.1038_s41467-020-20473-w

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DOI: 10.1038/s41467-020-20473-w

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