Abstract
Using ab initio methods, we investigate the structural evolution of a family of gold-sulfide cluster anions (AumSn-). We show that this family of clusters exhibits simple size-evolution rules and novel hollow polyhedron structures. The highly stable AumS n- species such as Au6S4 -, Au9S5-, Au9S 6-, Au10S6-, Au 11S6-, Au12S8 -, and Au13S8- detected in the recent ion mobility mass spectrometry experiment of Au25(SCH 2CH2Ph)18 (Angel et al. ACS Nano2010, 4, 4691) are found to possess either quasi-tetrahedron, pyramidal, quasi-triangular prism, or quasi-cuboctahedron structures. The formation of these polyhedron structures are attributed to the high stability of the S-Au-S structural unit. A unique "edge-to-face" growth mechanism is proposed to understand the structural evolution of the small AumSn- cluster. A 3:2 ratio rule of Au/S is suggested for the formation of a hollow polyhedron structure among small-sized AumSn clusters.
Original language | English (US) |
---|---|
Pages (from-to) | 1441-1449 |
Number of pages | 9 |
Journal | ACS Nano |
Volume | 5 |
Issue number | 2 |
DOIs | |
State | Published - Feb 22 2011 |
Externally published | Yes |
Keywords
- ab initio methods
- basin-hopping
- edge-to-face evolution mechanism
- global minima
- gold-sulfide cluster anions (AuS)
- hollow polyhedron structures
ASJC Scopus subject areas
- General Materials Science
- General Engineering
- General Physics and Astronomy