Data-mining our Way to Better Nanoparticle Structures

Crystallography has given us the positions of atoms in crystals for 100 years, but nano-particles require a radical rethink in approach. They form interesting non-space-filling structures that we want to synthesize and control for advanced devices, but how to accurately determine the 3D atomic arrangements? Taking inspiration from genomics-based data-mining approaches, we showed how large databases of candidate structures can be generated algorithmically and then mined efficiently and robustly to screen for candidate nanoparticle structures.

Additional Materials

Designing Materials to Revolutionize and Engineer our Future (DMREF)