Publication date: Nov 23, 2018
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.
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File name | Size | Description |
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pdga_pd1.tar.gz
MD5md5:f69dcb1782012bbe963ab17c671e9408
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519.4 MiB | Input files to reproduce the results presented in the manuscript. |
README.txt
MD5md5:cbe6d378899d808b609a37fd895522e7
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1.6 KiB | Content of sub-folders that are present in the pdga_pd1.tar.gz archive. |
2018.0018/v1 (version v1) [This version] | Nov 23, 2018 | DOI10.24435/materialscloud:2018.0018/v1 |