The mechanism of selective peptide recognition of Pt nanocrystals and peptide-directed growth into specific shapes has been explained using large-scale molecular dynamics simulation and experiment. The adsorption strength of the peptides depends on the spatial location on the surface and on the peptide concentration in addition to the actual peptide sequence (Figure). Quantitative correlations between preferences in facet coverage and binding energies with nanocrystal shape, size, and yield have been elucidated that can be helpful for the rational design of more complex structures.

PtNi alloy nanoparticles have also been synthesized and characterized in atomic resolution to understand atomic ordering, improve interatomic potentials, and rationalize catalytic performance.