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De-en Jiang, Michael Walter and Sheng Dai Gold Sulfide Nanoclusters: A Unique Core-In-Cage Structure Chemistry - A European Journal 16

Version of Record online: 26 MAR 2010 | DOI: 10.1002/chem.201000327

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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 the structure of gold sulfide nanoclusters of ≈1 nm.

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