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 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.
- Location
-
Deutsche Nationalbibliothek Frankfurt am Main
- Extent
-
Online-Ressource
- Language
-
Englisch
- Bibliographic citation
-
Density Functional Theory Study of Pd Aggregation on a Pyridine‐Terminated Self‐Assembled Monolayer ; volume:26 ; number:46 ; year:2020 ; pages:10555-10563 ; extent:9
Chemistry - a European journal ; 26, Heft 46 (2020), 10555-10563 (gesamt 9)
- Creator
-
Yao, Zhen
Buck, Manfred
Bühl, Michael
- DOI
-
10.1002/chem.202001242
- URN
-
urn:nbn:de:101:1-2022060308040779538029
- Rights
-
Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Last update
-
15.08.2025, 7:32 AM CEST
Data provider
Deutsche Nationalbibliothek. If you have any questions about the object, please contact the data provider.
Associated
- Yao, Zhen
- Buck, Manfred
- Bühl, Michael
Other Objects (12)
Self-assembled monolayer of light-harvesting core complexes of photosynthetic bacteria on an amino-terminated ITO electrode
Self-Assembled Monolayer of Mixed Gold and Nickel Nanoparticles
Controlling Leakage of Potential Juxtacrine Self-Assembled Monolayer-BMP-2 Surfaces
Optical absorption signature of a self-assembled dye monolayer on graphene
Oligo(ethylenoxid)silan Self-Assembled Monolayer mit proteophoben Eigenschaften an Siliziumoxidoberflächen
Self-assembled Monolayer-induced Surface Modifications of Nanomaterials – From Analytics to Applications
Molecular Order in P- and N-Type Self-Assembled Monolayer Field-Effect Transistors
Co-adsorbed self-assembled monolayer enables high-performance perovskite and organic solar cells
Dual‐Use Self‐Assembled Monolayer Controlling Charge Carrier Extraction in Organic Solar Cells
Dual‐Use Self‐Assembled Monolayer Controlling Charge Carrier Extraction in Organic Solar Cells
Self-Assembled Monolayer-Tuned Growth of ZnO Nanorods for Organic Solar Cells
Organic chemistry on surfaces: Direct cyclopropanation by dihalocarbene addition to vinyl terminated self-assembled monolayers (SAMs)
Self-assembled monolayer of light-harvesting core complexes of photosynthetic bacteria on an amino-terminated ITO electrode
Self-Assembled Monolayer of Mixed Gold and Nickel Nanoparticles
Controlling Leakage of Potential Juxtacrine Self-Assembled Monolayer-BMP-2 Surfaces
Optical absorption signature of a self-assembled dye monolayer on graphene
Oligo(ethylenoxid)silan Self-Assembled Monolayer mit proteophoben Eigenschaften an Siliziumoxidoberflächen
Self-assembled Monolayer-induced Surface Modifications of Nanomaterials – From Analytics to Applications
Molecular Order in P- and N-Type Self-Assembled Monolayer Field-Effect Transistors
Co-adsorbed self-assembled monolayer enables high-performance perovskite and organic solar cells
Dual‐Use Self‐Assembled Monolayer Controlling Charge Carrier Extraction in Organic Solar Cells
Dual‐Use Self‐Assembled Monolayer Controlling Charge Carrier Extraction in Organic Solar Cells
Self-Assembled Monolayer-Tuned Growth of ZnO Nanorods for Organic Solar Cells
Organic chemistry on surfaces: Direct cyclopropanation by dihalocarbene addition to vinyl terminated self-assembled monolayers (SAMs)
Self-assembled monolayer of light-harvesting core complexes of photosynthetic bacteria on an amino-terminated ITO electrode
Self-Assembled Monolayer of Mixed Gold and Nickel Nanoparticles
Controlling Leakage of Potential Juxtacrine Self-Assembled Monolayer-BMP-2 Surfaces
Optical absorption signature of a self-assembled dye monolayer on graphene
Oligo(ethylenoxid)silan Self-Assembled Monolayer mit proteophoben Eigenschaften an Siliziumoxidoberflächen
Self-assembled Monolayer-induced Surface Modifications of Nanomaterials – From Analytics to Applications
Molecular Order in P- and N-Type Self-Assembled Monolayer Field-Effect Transistors
Co-adsorbed self-assembled monolayer enables high-performance perovskite and organic solar cells
Dual‐Use Self‐Assembled Monolayer Controlling Charge Carrier Extraction in Organic Solar Cells
Dual‐Use Self‐Assembled Monolayer Controlling Charge Carrier Extraction in Organic Solar Cells
Self-Assembled Monolayer-Tuned Growth of ZnO Nanorods for Organic Solar Cells