Organic ligands are critical in determining the physiochemical properties of inorganic nanocrystals. However, precise nanocrystal surface modification is extremely difficult to achieve. Most research focuses on finding ligands that fully passivate the nanocrystal surface, with an emphasis on the supramolecular structure generated by the ligand shell. Inspired by molecular metal-coordination complexes, we devised an approach based on ligand anchoring groups that are flanked by encumbering organic substituents and are chemoselective for binding to nanocrystal corner, edge, and facet sites. Through experiment and theory, we affirmed that the surface-ligand steric pressures generated by these organic substituents are significant enough to impede binding to regions of low nanocurvature, such as nanocrystal facets, and to promote binding to regions of high curvature such as nanocrystal edges.
Keywords: Nanoparticles; molecular dynamics; selective binding; size-separation; surface curvature.