Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/97273
Title: Multilayer relaxation of Cu(210) studied by layer-doubling LEED analysis and pseudopotential density functional theory calculations
Authors: Sun, Y.Y. 
Xu, H. 
Zheng, J.C. 
Zhou, J.Y.
Feng, Y.P. 
Huan, A.C.H. 
Wee, A.T.S. 
Issue Date: Sep-2003
Citation: Sun, Y.Y.,Xu, H.,Zheng, J.C.,Zhou, J.Y.,Feng, Y.P.,Huan, A.C.H.,Wee, A.T.S. (2003-09). Multilayer relaxation of Cu(210) studied by layer-doubling LEED analysis and pseudopotential density functional theory calculations. Physical Review B - Condensed Matter and Materials Physics 68 (11) : 1154201-1154206. ScholarBank@NUS Repository.
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.
Source Title: Physical Review B - Condensed Matter and Materials Physics
URI: http://scholarbank.nus.edu.sg/handle/10635/97273
ISSN: 01631829
Appears in Collections:Staff Publications

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