The structures and stabilities of ligand-protected gold clusters have attracted extensive interest in the last decade, although the underlying mechanism has not been well understood by the known Polyhedral Skeleton Electron Pair Theory (PSEPT) or superatom complex concept. Here, we proposed a grand unified model (GUM) to decompose the Au cores of ligand-protected gold nanoclusters to a series of basic units with the high geometrical and electronic stabilities. The basic units (i.e., triangular Au3(2e) and tetrahedral Au4(2e)) can assemble into larger units (i.e. icosahedral Au13(8e)). All the units have closed-shell electron structures (such as 2e and 8e valence electrons), akin to the octet rule in general chemistry. With this model, structures of all published ligand-protected gold clusters in the literature, and their growth mechanism can be deciphered and predicted altogether.

Understanding and prediction of the structures of ligand-protected gold nanoclusters using electron counting rule

256th National Meeting (2018)

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