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

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{
  "revision": 1, 
  "id": "67", 
  "created": "2020-05-12T13:52:23.736163+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:2018.0018/v1", 
    "status": "published", 
    "title": "Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111)", 
    "mcid": "2018.0018/v1", 
    "license_addendum": "", 
    "_files": [
      {
        "description": "Input files to reproduce the results presented in the  manuscript.", 
        "key": "pdga_pd1.tar.gz", 
        "size": 544674056, 
        "checksum": "md5:f69dcb1782012bbe963ab17c671e9408"
      }, 
      {
        "description": "Content of sub-folders that are present in the pdga_pd1.tar.gz archive.", 
        "key": "README.txt", 
        "size": 1600, 
        "checksum": "md5:cbe6d378899d808b609a37fd895522e7"
      }
    ], 
    "owner": 47, 
    "_oai": {
      "id": "oai:materialscloud.org:67"
    }, 
    "keywords": [
      "DFT", 
      "MARVEL  ", 
      " van der Waals interactions   many-body dispersion ", 
      "PdGa", 
      "chirality", 
      "many-body dispersion"
    ], 
    "conceptrecid": "66", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1021/jacs.7b10980", 
        "url": "https://pubs.acs.org/doi/10.1021/jacs.7b10980", 
        "comment": "Manuscript in which the results are presented", 
        "citation": "A. V. Yakutovich, J. Hoja, D. Passerone, Alexandre Tkatchenko, C. A. Pignedoli J. Am. Chem. Soc., 140, 1401-1408 (2018) DOI: "
      }
    ], 
    "publication_date": "Nov 23, 2018, 00:00:00", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "67", 
    "description": "We provide the input files to reproduce the data presented in the work:\r\nHidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111)\r\nThe files are subdivided in directories named after the figures/table of the manuscript\r\nA. V. Yakutovich, J. Hoja, D. Passerone, Alexandre Tkatchenko, C. A. Pignedoli\r\nJ. Am. Chem. Soc., 140, 1401-1408 (2018) DOI: 10.1021/jacs.7b10980\r\nIn 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. ", 
    "version": 1, 
    "contributors": [
      {
        "email": "aliaksandr.yakutovich@epfl.ch", 
        "affiliations": [
          "Empa, Swiss Federal Laboratories for Materials Science and Technology, Laboratory for Nanoscale Materials Science, CH-8600 D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Yakutovich", 
        "givennames": "Aliaksandr V."
      }, 
      {
        "affiliations": [
          "Physics and Materials Science Research Unit, University of Luxembourg, 1511 Luxembourg, Luxembourg"
        ], 
        "familyname": "Hoja", 
        "givennames": "Johannes"
      }, 
      {
        "affiliations": [
          "Empa, Swiss Federal Laboratories for Materials Science and Technology, Laboratory for Nanoscale Materials Science, CH-8600 D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Passerone", 
        "givennames": "Daniele"
      }, 
      {
        "affiliations": [
          "Physics and Materials Science Research Unit, University of Luxembourg, 1511 Luxembourg, Luxembourg"
        ], 
        "familyname": "Tkatchenko", 
        "givennames": "Alexandre"
      }, 
      {
        "email": "carlo.pignedoli@empa.ch", 
        "affiliations": [
          "Empa, Swiss Federal Laboratories for Materials Science and Technology, Laboratory for Nanoscale Materials Science, CH-8600 D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Pignedoli", 
        "givennames": "Carlo A."
      }
    ], 
    "edited_by": 98
  }, 
  "updated": "2018-11-23T00:00:00+00:00"
}