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Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111)

We unravel the origin of the recently observed striking enantioselectivity of the PdGa(111) surface with respect to the adsorption of a small organic molecule, 9-ethynylphenanthrene, using first-principles calculations. It turns out that the key ingredient to understand the experimental evidence is the appropriate description of van der Waals interactions beyond the widely employed atomic pairwise approximation. A recently developed van der Waals-inclusive density functional method, which encompasses dielectric screening effects, reveals the origin of the experimentally observed enantioselectivity and provides conclusive evidence of chiral recognition on a bimetallic surface driven by dispersion interactions. The incorporation of dielectric screening leads to a renormalization of the dispersion interaction range, allowing for the appropriate weighting of the molecule–substrate interactions at intermediate distances between 2.5 and 5 Å. Our findings have implications for the structure and stability of comp...

Autoren:   Aliaksandr V. Yakutovich; Johannes Hoja; Daniele Passerone; Alexandre Tkatchenko; Carlo A. Pignedoli
Journal:   Journal of the American Chemical Society
Jahrgang:   2018
DOI:   10.1021/jacs.7b10980
Erscheinungsdatum:   19.01.2018
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