Reference : Coulomb interactions between dipolar quantum fluctuations in van der Waals bound mole...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Chemistry
Physical, chemical, mathematical & earth Sciences : Physics
Physics and Materials Science
http://hdl.handle.net/10993/45433
Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials
English
Stoehr, Martin mailto [University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)]
Sadhukhan, Mainak [> >]
Al-Hamdani, Yasmine S. [> >]
Hermann, Jan [> >]
Tkatchenko, Alexandre mailto [University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)]
8-Jan-2021
Nature Communications
12
1
137
Yes (verified by ORBilu)
International
2041-1723
[en] 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.
Researchers ; Professionals ; Students
http://hdl.handle.net/10993/45433
10.1038/s41467-020-20473-w
https://www.nature.com/articles/s41467-020-20473-w
This article is licensed under a Creative Commons Attribution 4.0 International License. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
H2020 ; 725291 - BeStMo - Beyond Static Molecules: Modeling Quantum Fluctuations in Complex Molecular Environments
FnR ; FNR11274975 > Martin Stöhr > > Coupling nuclear dynamics to electronic correlation in molecular materials > 01/10/2016 > 30/09/2020 > 2016

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