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(l1l) 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...
| Published in: | Journal of the American Chemical Society Vol. 140; no. 4; pp. 1401 - 1409 |
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| Main Authors: | , , , , |
| Format: | Article |
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American Chemical Society
1/31/2018
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| Subjects: | |
| Online Access: | View this record in EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=127797927&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 127797927 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 1/31/2018 vid: 140 iid: 4 pid: 997 pub: American Chemical Society artinfo: ui: 127797927 10.1021/jacs.7b10980 ppf: 1401 ppct: 8 formats: tig: atl: Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111). aug: au: Yakutovich, Aliaksandr V. Hoja, Johannes Passerone, Daniele Tkatchenko, Alexandre Pignedoli, Carlo A. affil: Empa, Swiss Federal Laboratories for Materials Science and Technology, Laboratory for Nanoscale Materials Science, CH-8600 Dübendorf, Switzerland Physics and Materials Science Research Unit, University of Luxembourg, 1511 Luxembourg, Luxembourg su: Palladium Enantioselective catalysis Adsorption (Chemistry) Van der Waals forces Density functionals sug: subj: Palladium Enantioselective catalysis Adsorption (Chemistry) Van der Waals forces Density functionals ab: We unravel the origin of the recently observed striking enantioselectivity of the PdGa(l1l) 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 Á Our findings have implications for the structure and stability of complex organic/inorganic systems where dielectric screening effects are expected to be of general importance. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2018 holdings: @attributes: islocal: N |
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