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|Title:||Structure of Fe(3 1 0) studied by quantitative LEED analysis and pseudopotential DFT calculations||Authors:||Sun, Y.Y.
|Keywords:||Density functional calculations
High index single crystal surfaces
Low energy electron diffraction (LEED)
Surface relaxation and reconstruction
|Issue Date:||1-Dec-2003||Citation:||Sun, Y.Y., Xu, H., Feng, Y.P., Huan, A.C.H., Wee, A.T.S. (2003-12-01). Structure of Fe(3 1 0) studied by quantitative LEED analysis and pseudopotential DFT calculations. Surface Science 546 (2-3) : L808-L812. ScholarBank@NUS Repository. https://doi.org/10.1016/j.susc.2003.09.023||Abstract:||In view of the discrepancy in the literature with regard to the structure of Fe(310), we have investigated this surface by a refined quantitative LEED analysis and a pseudopotential DFT study. Similar results to a previous LEED analysis have been obtained by our new LEED analysis. Our pseudopotential calculations have reproduced the relaxation sequence of the interlayer spacings determined by our LEED analysis, i.e., - + - + with the largest discrepancy in the structural parameters less than 0.04 Å. A large lateral relaxation of the interlayer registry between the first and second layers has been confirmed by our LEED analysis and pseudopotential calculations. © 2003 Published by Elsevier B.V.||Source Title:||Surface Science||URI:||http://scholarbank.nus.edu.sg/handle/10635/98068||ISSN:||00396028||DOI:||10.1016/j.susc.2003.09.023|
|Appears in Collections:||Staff Publications|
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