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A grand unified model (GUM) has been proposed recently to understandstructure anatomy and evolution of liganded gold clusters. In this work,besidesthe two types of elementary blocks (triangular Au3(2e) and tetrahedralAu4(2e)), we introduce a secondary block, namely, the icosahedral Au13 with 8evalence electrons, noted as Au13(8e). Using this secondary block, structuralanatomy and evolution of a special group of liganded gold nanoclusterscontaining icosahedral Au13 motifs can be conveniently analyzed. In addition, anew ligand-protected cluster Au49(PR3)10(SR)15Cl2 is predicted to exhibit highchemical and thermal stability, suggesting likelihood of its synthesis in thelaboratory.

Au13(8e): A Secondary Block for Describing a Special Group of Liganded Gold Clusters Containing Icosahedral Au13 Motifs