Hollow Polyhedral Structures in Small Gold Sulfide Clusters
- Xiangtan University, Xiangtan Hunan, China
- ORNL
- University of Nebraska, Lincoln
Using ab initio methods, we investigate the structural evolution of a family of gold-sulfide cluster anions (Au{sub m}S{sub n}{sup -}). We show that this family of clusters exhibits simple size-evolution rules and novel hollow polyhedron structures. The highly stable Au{sub m}S{sub n}{sup -} species such as Au{sub 6}S{sub 4}{sup -}, Au{sub 9}S{sub 5}{sup -}, Au{sub 9}S{sub 6}{sup -}, Au{sub 10}S{sub 6}{sup -}, Au{sub 11}S{sub 6}{sup -}, Au{sub 12}S{sub 8}{sup -}, and Au{sub 13}S{sub 8}{sup -} detected in the recent ion mobility mass spectrometry experiment of Au{sub 25}(SCH{sub 2}CH{sub 2}Ph){sub 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 Au{sub m}S{sub n}{sup -} cluster. A 3:2 ratio rule of Au/S is suggested for the formation of a hollow polyhedron structure among small-sized Au{sub m}S{sub m} clusters.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC05-00OR22725
- OSTI ID:
- 1011011
- Journal Information:
- ACS Nano, Vol. 5, Issue 2; ISSN 1936--0851
- Country of Publication:
- United States
- Language:
- English
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