Density Functional Theory Study of Pd Aggregation on a Pyridine-Terminated Self-Assembled Monolayer.

ABSTRACT: By 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 bindi

SUBMITTER: Yao Z 

PROVIDER: S-EPMC7497155 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature