A Database of Low-Energy Atomically Precise Nanoclusters

The chemical and structural properties of atomically precise nanoclusters are of great interest in numerous applications, but the structures of the clusters can be computationally expensive to predict. In this work, we present the largest database of cluster structures and properties determined using ab-initio methods to date. We report the methodologies used to discover low-energy clusters as well as the energies, relaxed structures, and physical properties (such as relative stability, HOMO-LUMO gap among others) for over 50,000 clusters across 55 elements. We have identified 589 structures which have energies lower than any previously reported in the literature by at least 1 meV/atom, and we have identified 1340 new structures for clusters that were previously unexplored in the literature. Patterns in the data reveal insights into the chemical and structural relationships among the elements at the nanoscale. We describe how the database can be accessed for future studies and the development of nanocluster-based technologies.