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dc.contributor.authorYao, Zhen
dc.contributor.authorBuck, Manfred
dc.contributor.authorBuehl, Michael
dc.identifier.citationYao , Z , Buck , M & Buehl , M 2020 , ' Density functional theory study of Pd aggregation on a pyridine-terminated self-assembled monolayer ' , Chemistry - A European Journal , vol. 26 , no. 46 , pp. 10555-10563 .
dc.identifier.otherPURE: 267962098
dc.identifier.otherPURE UUID: 9d5a8f07-43a3-4947-897b-e6e3195c62b4
dc.identifier.otherORCID: /0000-0003-1225-7607/work/77893590
dc.identifier.otherORCID: /0000-0002-1095-7143/work/77893640
dc.identifier.otherScopus: 85088261968
dc.identifier.otherWOS: 000550400200001
dc.descriptionAuthors thank the School of Chemistry and EaStCHEM for support. The Chinese Scholarship Council is gratefully acknowledged for a stipend for Z. Y.en
dc.description.abstractBy using density functional theory calculations, the initial steps towards Pd metal cluster formation on a pyridine‐terminated self‐assembled monolayer (SAM) consisting of 3‐(4‐(pyridine‐4‐yl)phenyl)propane‐1‐thiol on an Au(1 1 1) surface are investigated. Theoretical modelling allows the investigation of structural details of the SAM surface and the metal/SAM interface at the atomic level, which is essential for elucidating the nature of Pd–SAM and Pd–Pd interactions at the liquid/solid interface and gaining insight into the mechanism of metal nucleation in the initial stage of electrodeposition. The structural flexibility of SAM molecules was studied first and the most stable conformation was identified, planar molecules in a herringbone packing, as the model for Pd adsorption. Two binding sites are found for Pd atoms on the pyridine end group of the SAM. The strong interaction between Pd atoms and pyridines illustrates the importance of SAM functionalisation in the metal nucleation process. Consistent with an energetic driving force of approximately −0.3 eV per Pd atom towards Pd aggregation suggested by static calculations, a spontaneous Pd dimerisation is observed in ab initio molecular dynamic studies of the system. Nudged elastic band calculations suggest a potential route with a low energy barrier of 0.10 eV for the Pd atom diffusion and then dimerisation on top of the SAM layer.
dc.relation.ispartofChemistry - A European Journalen
dc.rightsCopyright © 2020 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA. This is an open access article under the terms of the Creative Commons Attribution‐NonCommercial‐NoDerivs License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non‐commercial and no modifications or adaptations are made.en
dc.subjectDensity functional calculationsen
dc.subjectPd complexesen
dc.subjectAb initio molecular dynamics simulationsen
dc.subjectMetal aggregationen
dc.subjectQD Chemistryen
dc.titleDensity functional theory study of Pd aggregation on a pyridine-terminated self-assembled monolayeren
dc.typeJournal articleen
dc.description.versionPublisher PDFen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.description.statusPeer revieweden

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