Abstract
Chemical Equation presantation 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.
| Original language | English |
|---|---|
| Pages (from-to) | 4999-5003 |
| Number of pages | 5 |
| Journal | Chemistry - A European Journal |
| Volume | 16 |
| Issue number | 17 |
| DOIs | |
| State | Published - May 3 2010 |
Keywords
- Basin-hopping
- Cluster compounds
- Density functional calculations
- Global minima
- Gold sulfides
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