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

Authors: Aliaksandr V. Yakutovich1*, Johannes Hoja2, Daniele Passerone1, Alexandre Tkatchenko2, Carlo A. Pignedoli1*

  1. Empa, Swiss Federal Laboratories for Materials Science and Technology, Laboratory for Nanoscale Materials Science, CH-8600 D├╝bendorf, Switzerland
  2. Physics and Materials Science Research Unit, University of Luxembourg, 1511 Luxembourg, Luxembourg
  • Corresponding authors emails: aliaksandr.yakutovich@epfl.ch, carlo.pignedoli@empa.ch

DOI10.24435/materialscloud:2018.0018/v1 (version v1, submitted on 23 November 2018)

How to cite this entry

Aliaksandr V. Yakutovich, Johannes Hoja, Daniele Passerone, Alexandre Tkatchenko, Carlo A. Pignedoli, Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111), Materials Cloud Archive (2018), doi: 10.24435/materialscloud:2018.0018/v1.

Description

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
pdga_pd1.tar.gz
MD5MD5: f69dcb1782012bbe963ab17c671e9408
519.4 MiB Input files to reproduce the results presented in the manuscript.
README.txt
MD5MD5: cbe6d378899d808b609a37fd895522e7
1.6 KiB Content of sub-folders that are present in the pdga_pd1.tar.gz archive.

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Keywords

DFT MARVEL van der Waals interactions many-body dispersion PdGa chirality many-body dispersion

Version history

23 November 2018 [This version]