Sander Cohen-Janes
M.R. Bauer Foundation Summer Science Research Fellow
Gieseking Lab, Department of Chemistry
Brandeis University
Benchmarking DFT Functionals For Use With Cu and Ag Nanoclusters
Noble metal nanoclusters are used as catalysts in important applications like hydrogen generation, CO2 reduction, and biosensing. Because the catalytic activity depends strongly on the exact nanocluster structure, it is important to make accurate predictions of their geometry and energy. There are multiple levels of theory we can use to make these predictions. High-level computational methods are too computationally expensive to use for large clusters, and less computationally intensive methods like Density Functional Theory (DFT) have many functionals that use different approximations and thus perform differently under the same conditions. In this work, we compare the performance of several DFT functionals to a higher-level method: Coupled Cluster Theory (CCSD(T)). Based on preliminary comparisons of the geometries and energies, both the RevTPSS and TPSS functionals are fairly accurate for homogenous copper clusters, and most of the functionals tested are suitable for homogenous silver clusters.Personal Statement and Pandemic Reflection
I was fortunate enough to be able to do my research from home when the pandemic started, so this summer I was more familiar with the process of doing research than if I was barred from working last year. This extra experience allowed me to take charge of my own project, and I am grateful for the autonomy I had, which gave me an idea of how to design future projects.