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As a fundamental building block in ultrasmall, noble metal nanoclusters, icosahedral AuxM13−x structures have recently attracted extensive research interest. In this study, density functional theory (DFT) and time-dependant DFT calculations have been carried out to investigate the structure–property (optical and electronic) relationships of a series of Au13 and AuxM13−x (M = Au, Ag, Cu, and Pd) nanoclusters co-protected by phosphine and chloride ligands. It was found that the size of the peripheral ligands significantly affects the geometric structure: the larger exterior ligands (with a larger cone angle) result in relatively longer Au–M bond distances and weaker metallic interactions within the AuxM13−x core. Therefore, the optical peak (in the UV-vis spectrum) corresponding to the HOMO → LUMO transition red-shifts accordingly. When different foreign atom(s) are incorporated, the preferential doping site is different, and the electronic and optical structures alter accordingly.

Theoretical investigations on the structure–property relationships of Au13and AuxM13−xnanoclusters

Theoretical investigations on the structure–property relationships of Au₁₃and Au_xM_13−xnanoclusters