Tailoring van der Waals dispersion interactions with external electric charges

Andrii Kleshchonok and Alexandre Tkatchenko ()
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Andrii Kleshchonok: Fritz-Haber-Institut der Max-Planck-Gesellschaft
Alexandre Tkatchenko: University of Luxembourg

Nature Communications, 2018, vol. 9, issue 1, 1-9

Abstract: Abstract 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 kT 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.

Date: 2018
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DOI: 10.1038/s41467-018-05407-x

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