Dr. Hannu Häkkinen presents a CHEM Seminar

Prospects and challenges for computer simulations of monolayer-protected metal clusters and their aggregates

Monolayer-protected clusters (MPCs) have a monometallic or intermetallic core that is stabilized by an organic ligand layer. They form a novel class of atom-precise nanomaterials with tunable properties for possible applications, e.g., in catalysis, biological sensing, biological imaging, and in nanomedicine. The vastly increasing data on their atomic structure from single-crystal X-ray diffraction experiments creates input for atomistic simulations to understand their chemical, physical, and bio-compatible properties. In this talk, I will discuss the challenges in modeling MPCs at various levels of accuracy suitable for needed size- and time-scales, coupled with the need to understand their interactions with the environment. The palette of simulation methods is based on both quantum and classical physics, and I will show select recent case studies prompted by collaborations with experiments. The talk is concluded with discussion of the rising prospects of data-driven machine learning.