(544e) Novel Patch Formation in Ligand-Grafted, Anisotropic, Nanoparticle Stencils
AIChE Annual Meeting
2023
2023 AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Recent Advances in Molecular Simulation Methods II
Thursday, November 9, 2023 - 4:18pm to 4:30pm
Patch formation on nanoparticle surfaces is a primary determinant of bonding behavior, driving formation of crystal structures with corresponding local valence. Ligand-grafted, anisotropic nanoparticles have previously been found to exhibit patches solely on high curvature regions of the nanoparticle shape[1]. To expand the range of local valences, and therefore range of crystal structures a given nanoparticle shape can assemble, iodide has been utilized in solution to preferentially adhere to specific regions of the nanoparticle surface, preventing patch formation in those locations. We simulate this âatomic stencilâ method to demonstrate patch formations in novel locations consistent with experiments. We demonstrate face patch formation in cuboctahedra, rhombic dodecahedra, and a range of previously inaccessible patch morphologies in truncated tetrahedra. These novel patch valences may open doors to the assembly of novel nanoparticle crystal structures.
[1] Kim, A., Vo, T., An, H. et al.Symmetry-breaking in patch formation on triangular gold nanoparticles by asymmetric polymer grafting. Nat Commun13, 6774 (2022).