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Communication
Gold Sulfide Nanoclusters: A Unique Core-In-Cage Structure
Article first published online: 26 MAR 2010
DOI: 10.1002/chem.201000327
Copyright © 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Additional Information
How to Cite
Jiang, D.-e., Walter, M. and Dai, S. (2010), Gold Sulfide Nanoclusters: A Unique Core-In-Cage Structure. Chemistry - A European Journal, 16: 4999–5003. doi: 10.1002/chem.201000327
Publication History
- Issue published online: 23 APR 2010
- Article first published online: 26 MAR 2010
- Manuscript Received: 6 FEB 2010
Funded by
- Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy. Grant Number: DE-AC05-00OR22725
- Office of Science of the U.S. Department of Energy. Grant Number: DE-AC02-05CH11231
Keywords:
- basin-hopping;
- cluster compounds;
- density functional calculations;
- global minima;
- gold sulfides
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.