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Density Functional Theory calculations are used to investigate the role of substrate-induced cooperative effects on the adsorption of water on a partially oxidized transition metal surface, O(2x2)/Ru(0001). Focussing particularly on the dimer configuration, we analyze the different contributions to its binding energy. A significant reinforcement of the intermolecular hydrogen-bond (H-bond), also supported by the observed frequency shifts of the vibration modes, is attributed to the polarization of the donor molecule when bonded to the Ru atoms in the substrate. This result is further confirmed by our calculations for a water dimer interacting with a small Ru cluster, which clearly show that the observed effect does not depend critically on fine structural details and/or the presence of co-adsorbates. Interestingly, the cooperative reinforcement of the H-bond is suppressed when the acceptor molecule, instead of the donor, is bonded to the surface. This simple observation can be used to rationalize the relative stability of different condensed structures of water on metallic substrates.
The adsorption structure of the molecular switch azobenzene on Ag(111) is investigated by a combination of normal incidence x-ray standing waves and dispersion-corrected density functional theory. The inclusion of non-local collective substrate respo
Fluids in porous media are commonly studied with analytical or simulation methods, usually assuming that the host medium is rigid. By evaluating the substrates response (relaxation) to the presence of the fluid we assess the error inherent in that as
Recent experiments demonstrate the synthesis of 2D black arsenic exhibits excellent electronic and transport properties for nanoscale device applications. Herein, we study by first principle calculations density functional theory together with non eq
Graphene has shown great application potentials as the host material for next generation electronic devices. However, despite its intriguing properties, one of the biggest hurdles for graphene to be useful as an electronic material is its lacking of
Proper inclusion of van der Waals (vdW) interactions in theoretical simulations based on standard density functional theory (DFT) is crucial to describe the physics and chemistry of systems such as organic and layered materials. Many encouraging appr