Structures and Electronic Properties of the SiAun(n= 17–20) Clusters
The Journal of Physical Chemistry A2013Vol. 117(13), pp. 2672–2677
Citations Over TimeTop 22% of 2013 papers
Abstract
The structures and electronic properties of the SiAu(n) (n = 17-20) clusters are systematically investigated using DFT calculations. The result shows that doping with silicon would significantly change the structures of the gold clusters. For the SiAu(n) (n = 17-20) clusters, the lowest-energy structures exhibit shell-like cage configuration in which the dopant Si atom binds to the cage surface and one Au atom skips to the top of the Si atom forming a SiAu5 or SiAu6 subunit except SiAu19, which is a tetrahedron-like structure with a protruding Au atom. The Au atoms of the SiAu(n) (n = 17-20) clusters carry different partial charges due to their different locations.
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