Chirality Transfer in Gold Nanoparticles by L‑Cysteine Amino Acid: A First-Principles Study

Abstract

The use of chiral organic ligands during nanoparticle synthesis is key to designing optically active materials for biological and catalytic applications. To understand such complex processes at the atomic level, we performed DFT simulations and built Wulff thermodynamic structures to model the impact of amino acids on gold nanoparticle morphology. Herein, we report the adsorption of l-cysteine at low and high coverage on achiral gold surfaces (111), (110), and (100) as well as chiral gold terminations (321) and (321̅). We found that l-cysteine preferentially binds to Au(321), inducing a chiral templating effect, and the enantiomeric enrichment is favored at low coverage situations.