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TT: Fachverband Tiefe Temperaturen

TT 82: Electronic Structure Theory: General, Method Development (organized by O)

TT 82.4: Poster

Mittwoch, 18. März 2015, 18:15–21:00, Poster A

How Molecules Interact Through Nanostructures — •Mausumi Chattopadhyaya and Alexandre Tkatchenko — Fritz Haber Institut der MPG, Berlin, Germany

Molecules often interact and assemble in the presence of environments, such as solvents, surfaces, or nanostructures. While in the gas phase intermolecular interactions are fairly well understood, much less is known about intermolecular interactions in polarizable environments. To shed some light into this matter, we have investigated the interaction between aromatic molecules through a range of nanostructures, including graphene, h-BN, fullerenes, carbon nanotubes, and phosphorene. In each of these cases, we have computed the non-additive interaction terms by using density-functional theory with many-body dispersion interactions (DFT+MBD method [1,2]). We found that in most of the cases the intermolecular interaction energy decreases due to the presence of a nanostructure, as expected from classical electrodynamics. However, for sufficiently polarizable nanostructures, we observe a regime in which the interaction energy increases due to non-trivial quantum-mechanical fluctuations of electric dipoles. [1] Phys. Rev. Lett. 108, 236402 (2012); [2] J. Chem. Phys. 140, 18A508 (2014).