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oai:materialscloud.org:67 2018-11-23T00:00:00Z openaire_data community-mcarchive

Yakutovich, Aliaksandr V. Pignedoli, Carlo A. Yakutovich, Aliaksandr V. Hoja, Johannes Passerone, Daniele Tkatchenko, Alexandre Pignedoli, Carlo A. 2018-11-23 We provide the input files to reproduce the data presented in the work: Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111) The files are subdivided in directories named after the figures/table of the manuscript A. V. Yakutovich, J. Hoja, D. Passerone, Alexandre Tkatchenko, C. A. Pignedoli J. Am. Chem. Soc., 140, 1401-1408 (2018) DOI: 10.1021/jacs.7b10980 In the work, 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. application/gzip text/plain text/markdown https://doi.org/10.24435/materialscloud:2018.0018/v1 oai:materialscloud.org:67 mcid:2018.0018/v1 eng Materials Cloud https://doi.org/10.1021/jacs.7b10980 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:xn-4j info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode DFT MARVEL van der Waals interactions many-body dispersion PdGa chirality many-body dispersion Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111) info:eu-repo/semantics/other