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Microscopic insight into interactions is a key for understanding the properties of heterogenous interfaces. We analyze local attraction in non-covalently bonded Xe{Cs+ aggregates and monolayers on Cu(111) as well as repulsion upon electron transfer. Using two-photon photoemission spectroscopy, scanning tunneling microscopy, and coupled cluster calculations combined with an image-charge model we explain the intricate impact Xe has on Cs+/Cu(111). We find that attraction between Cs+ and Xe counterbalances the screened Coulomb repulsion between Cs+ ions on Cu(111). Furthermore, we observe that the Cs 6s electron is repelled from Cu(111) due to xenons electron density. Together, this yields a dual, i.e., attractive or repulsive, response of Xe depending on the positive or negative charge of the respective counterparticle, which emphasizes the importance of the Coulomb interaction in these systems.
The van der Waals interactions between two parallel graphitic nanowiggles (GNWs) are calculated using the coupled dipole method (CDM). The CDM is an efficient and accurate approach to determine such interactions explicitly by taking into account the
We calculate the properties of a graphene monolayer on the Ir(111) surface, using the model in which the periodicities of the two structures are assumed equal, instead of the observed slight mismatch which leads to a large superperiodic unit cell. We
We report on a theoretical study of adsorption of 4-Acetylbiphenyl molecule and its diffusion properties in the main directions of the Au(111) surface. Structural changes of the molecule, which are induced by adsorption lead to stronger conjugation o
Different atomistic registry between the layers forming the inner and outer nanotubes can form one-dimensional (1D) van der Waals (vdW) moire superlattices. Unlike the two-dimensional (2D) vdW moire superlattices, effects of 1D vdW moire superlattice
The van der Waals heterostructures are a fertile frontier for discovering emergent phenomena in condensed matter systems. They are constructed by stacking elements of a large library of two-dimensional materials, which couple together through van der