writer：Huai-Wei Yang, Wen-Cai Lu*, Li-Zhen Zhao, Wei Qin, Wen-Hua Yang, and Xu-Yan Xue
keywords：SiAun, Clusters
source：期刊
specific source：Journal of Physical Chemistry A
Issue time：2013年
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.