Caitlin A. McCandler is a 4th year Materials Science and Engineering Ph.D. student in the Kristin Persson group, where she is a member of the Nanostructure DFT subgroup. Caitlin studies gold nanoclusters, a class of ultra-small nanoparticles with diverse properties driven by size and structure. Before attending UC Berkeley, Caitlin received her B.S. in Materials Science and Engineering from MIT. She enjoys swimming, biking, and baking.
As a Kavli fellow, Caitlin will use theory and computation to model ligation in gold nanoclusters. In recent work, McCandler et al. assessed the impact of phosphine ligation on the energetics and bonding in gold nanoclusters by generating and analyzing a dataset of >10,000 phosphine-stabilized gold nanoclusters. Given that the structures of nanoclusters were found to be impacted greatly by ligand interactions, Caitlin aims to investigate how different ligand properties, specifically electronic withdrawing character, steric bulk, and binding energies, produce different experimental outcomes and synthetic products. Caitlin will work on method development for modeling nanocluster synthesis in order to enable the simulations that are beyond the scope of first-principles methods, including simulations of ensembles of clusters, clusters in the mid-size regime (n=20-150), and dynamic processes like nucleation.