Journal
ACS NANO
Volume 5, Issue 2, Pages 1441-1449Publisher
AMER CHEMICAL SOC
DOI: 10.1021/nn103217z
Keywords
gold-sulfide cluster anions (AumSn-); hollow polyhedron structures; ab initio methods; basin-hopping; global minima; edge-to-face evolution mechanism
Categories
Funding
- Xiangtan University
- NSF [DMR-0820521, EPS-1010094]
- ARO [W911NF1020099]
- Nebraska Research Initiative
- Nebraska Public Power District through the Nebraska Center for Energy Sciences Research
- University of Nebraska Holland's Computing Center
- Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
- EPSCoR [1010674] Funding Source: National Science Foundation
- Office Of The Director [1010674] Funding Source: National Science Foundation
Ask authors/readers for more resources
Using an Mid 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 AumSn- species such as Au6S4-, Au9S5- Au9S6-, Au10S6-, Au11S6-, Au12S8-, and Au13S8- detected in the recent ion mobility mass spectrometry experiment of Au-25(SCH2CH2Ph)(18) (Angel et al. AG Nano 2010, 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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available
Share Paper
