Multilayer relaxation of Cu(210) studied by layer-doubling LEED analysis and pseudopotential density functional theory calculations

被引:16
作者
Sun, YY
Xu, H
Zheng, JC
Zhou, JY
Feng, YP
Huan, ACH
Wee, ATS
机构
[1] Natl Univ Singapore, Dept Phys, Singapore 117542, Singapore
[2] Nanyang Technol Univ, Sch Elect & Elect Engn, Singapore 639798, Singapore
关键词
D O I
10.1103/PhysRevB.68.115420
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Multilayer relaxation of Cu(210) surface has been studied by layer-doubling low energy electron diffraction (LEED) analysis and pseudopotential density functional theory (DFT) calculations. An excellent agreement between the calculated and measured I-V curves has been achieved as judged by direct inspection and a small Pendry R factor of 0.12. We suggest that the layer-doubling method is a suitable choice for quantitative LEED structural studies on high-index metal surfaces with interlayer spacings down to 0.8 Angstrom. Our pseudopotential DFT calculations have reproduced the relaxation sequence determined by the layer-doubling LEED analysis, i.e., - - + ..., with the largest quantitative discrepancy of about 0.04 Angstrom. Comparison is made with LEED and DFT studies on other high-index Cu surfaces. Based on this comparison, a general trend for multilayer relaxations of open metal surfaces is proposed.
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页数:6
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