Self-doping of gold chains on silicon: A new structural model for Si(111)-(5x2)-Au

被引:81
作者
Erwin, SC [1 ]
机构
[1] USN, Res Lab, Ctr Computat Mat Sci, Washington, DC 20375 USA
关键词
D O I
10.1103/PhysRevLett.91.206101
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
A new structural model for the Si(111)-(5x2)-Au reconstruction is proposed and analyzed using first-principles calculations. The basic model consists of a "double honeycomb chain" decorated by Si adatoms. The 5x1 periodicity of the honeycomb chains is doubled by the presence of a half-occupied row of Si atoms that partially rebonds the chains. Additional adatoms supply electrons that dope the parent band structure and stabilize the period doubling; the optimal doping corresponds to one adatom per four 5x2 cells, in agreement with experiment. All the main features observed in scanning tunneling microscopy and photoemission are well reproduced.
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页数:4
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