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 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.
- Received 15 April 2003
DOI:https://doi.org/10.1103/PhysRevB.68.115420
©2003 American Physical Society