Rethinking the stability of metal nanoclusters: the individual versus the collective

Abstract

Research on the stability of metal nanoclusters and their molecular/supramolecular chemistry has proceeded significantly independently thus far. We herein have demonstrated that the stability of a nanocluster-based system should be assessed from both the cluster individual aspect (i.e., the energy of the molecular conformer) and the cluster collective aspect (i.e., the energy of the supramolecular lattice). A pair of Au₂Cu₆ cluster polymorphs, including Au₂Cu₆-triclinic and Au₂Cu₆-trigonal, was developed here to reveal the energy and stability contributions of both cluster conformers and crystalline lattices to their total systems. This work hopefully promotes a comprehensive understanding of the stability of cluster-based nano-systems which is beneficial for their downstream applications.