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Core in cage: By using a DFT‐based basin‐hopping method, we found putative global minima for three gold sulfide nanoclusters, observed in mass spectrometry, that all show a symmetric core‐in‐cage structure: a metallic Au core inside a cage with S as vertices and Au at the edges (see figure). This core‐in‐cage structure is distinct from bulk gold sulfide. This work fills the knowledge gap regarding...
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