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https://doi.org/10.1016/j.susc.2003.09.023
| Title: | Structure of Fe(3 1 0) studied by quantitative LEED analysis and pseudopotential DFT calculations | Authors: | Sun, Y.Y. Xu, H. Feng, Y.P. Huan, A.C.H. Wee, A.T.S. |
Keywords: | Density functional calculations High index single crystal surfaces Iron 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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