Exploration of the interaction strength at the interface of neutral chalcogen ligands and gold surfaces
Abstract
). A clear relationship between surface reactivity and dispersion contribution is established: while Au(111) adsorption is governed by long-range van der Waals interactions, rougher surfaces such as Au(110) and Au(321) promote stronger chemisorption through bridge-type bonding. Notably, a dispersion threshold of approximately 45% distinguishes between physisorbed and chemisorbed regimes. Bader charge and PDOS analysis further reveals charge transfer from the metal slab to the ligand, increasing from S to Te. These findings offer a comprehensive structure-energy relationship that can guide the rational engineering of chalcogen-gold interfaces with tailored electronic and structural properties.
Fields of Study & Subjects
Advanced Chemical Physics Studies
Molecular Junctions and Nanostructures
Electrocatalysts for Energy Conversion
Publication details
- Journal / source
- RSC Advances
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 16
- Issue
- 5
- Pages
- 4335–4346
- Publication date
- 1 January 2026
- Language
- EN