Multilayer relaxation of Cu(210) studied by layer-doubling LEED analysis and pseudopotential density functional theory calculations
Sun, Y.Y. Xu, H. Zheng, J.C. Zhou, J.Y. Feng, Y.P. Huan, A.C.H. Wee, A.T.S.
Zhou, J.Y.
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Abstract
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 Å. 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 Å. 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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Physical Review B - Condensed Matter and Materials Physics
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Date
2003-09
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Article