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

The use of chiral organic ligands during nanoparticle synthesis is key to design optically active materials for biological and catalytic applications. In order to understand such complex processes at atomic level, we performed DFT simulations and built thermodynamic Wulff equilibrium 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), (100), as well as chiral gold terminations (321) and (32 ̅1̅). 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.