What question did this study set out to answer?

To explore how neutral chalcogen ligands interact with different gold surfaces using computational methods.

January 23, 2026RSC Advances1 citationsOpen Access

Exploration of the interaction strength at the interface of neutral chalcogen ligands and gold surfaces

TGTalia Alexandra GarzónFinis Terrae University MTMary TabutCentre National de la Recherche Scientifique MCMonica CalatayudCentre National de la Recherche Scientifique

Key Points

To explore how neutral chalcogen ligands interact with different gold surfaces using computational methods.
Utilized dispersion-corrected density functional theory (DFT-D3) for calculations.
Analyzed adsorption of Au(XR) species on five gold surfaces: Au(111), Au(100), Au(110), Au(321), and Au(321̄).
Considered different chalcogen ligands: S, Se, Te, along with various substituents on R.
Identified varying interaction strengths depending on the type of gold surface.
Adsorption behavior differs significantly between different chalcogen ligands and surfaces.

Abstract

Using dispersion-corrected density functional theory (DFT-D3), this study examines the adsorption behavior of Au(XR) species (X = S, Se, Te; R = –H, –CH 3 , –C 6 H 11 ) on five gold surfaces: Au(111), Au(100), Au(110), Au(321), and Au(321̄).

AIに質問

Bookmark

View Full Paper