Structures and electronic properties of the SiAu(n) (n = 17-20) clusters.
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.
College of Physical Science and Laboratory of Fiber Materials and Modern Textile, Growing Base for State Key Laboratory, Qingdao University, Qingdao, Shandong 266071, China.
Huai-Wen
HW
Yang
Wen-Cai
WC
Lu
Li-Zhen
LZ
Zhao
Wei
W
Qin
Wen-Hua
WH
Yang
Xu-Yan
XY
Xue