Reference : Tailoring van der Waals dispersion interactions with external electric charges
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Multidisciplinary, general & others
Physics and Materials Science; Computational Sciences
http://hdl.handle.net/10993/37194
Tailoring van der Waals dispersion interactions with external electric charges
English
Kleshchonok, Andrii []
Tkatchenko, Alexandre mailto [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit >]
15-Feb-2018
Nature Communications
Nature Publishing Group
9
3017
Yes (verified by ORBilu)
International
2041-1723
London
United Kingdom
[en] van der Waals (vdW) dispersion interactions strongly impact the properties of molecules and materials. Often, the description of vdW interactions should account for the coupling with pervasive electric fields, stemming from membranes, ionic channels, liquids, or nearby charged functional groups. However, this quantum-mechanical effect has been omitted in atomistic simulations, even in widely employed electronic-structure methods. Here, we develop a model and study the effects of an external charge on long-range vdW correlations. We show that a positive external charge stabilizes dispersion interactions, whereas a negative charge has an opposite effect. Our analytical results are benchmarked on a series of (bio)molecular dimers and supported by calculations with high-level correlated quantum-chemical methods, which estimate the induced dispersion to reach up to 35% of intermolecular binding energy (4‚ÄČkT for amino-acid dimers at room temperature). Our analysis bridges electrostatic and electrodynamic descriptions of intermolecular interactions and may have implications for non-covalent reactions, exfoliation, dissolution, and permeation through biological membranes.
http://hdl.handle.net/10993/37194
10.1038/s41467-018-05407-x

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