Volume 16, Issue 17 p. 4999-5003
Communication

Gold Sulfide Nanoclusters: A Unique Core-In-Cage Structure

De-en Jiang Dr.

De-en Jiang Dr.

Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831 (USA), Fax: (+1) 865-576-5235

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Michael Walter Dr.

Michael Walter Dr.

Physics Department, University of Freiburg, Hermann-Herder-Strasse 3, 79106 Freiburg (Germany)

Freiburg Materials Research Center, University of Freiburg, Stefan-Meier-Strasse 21, 79104 Freiburg (Germany)

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Sheng Dai Dr.

Sheng Dai Dr.

Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831 (USA), Fax: (+1) 865-576-5235

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First published: 23 April 2010
Citations: 32

Graphical Abstract

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.