The chemical and structural properties of atomically precise nanoclusters are of great interest in numerous applications, but the structures of the clusters can be difficult to predict. In this work, we present the largest database of atomic structures determined using ab-initio methods to date. We report the methodolog used to rapidly evaluate the energies and relaxed structures for over 16,000 low energy cluster structures across 55 elements using density functional theory. The database has been validated again previous computational and experimental data where available. Patterns in the data reveal insights into the chemical and structural relationships among the elements at the nanocluster scale. We describe how the database can be accessed for future studies and design of nanocluster materials.

Database of low-energy cluster structures for atomically precise nanoclusters across the periodic table calculated using density functional theory

2019 Fall National Meeting

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