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.

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