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    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/27921


    Title: Surface structures of atomic hydrogen adsorbed on Cu(1 1 1) surface studied by density-functional-theory calculations
    Authors: Luo, M.-F.;Hu, G.-R.;Lee, Ming-hsien
    Contributors: 淡江大學物理學系
    Keywords: Adsorption;Atomic hydrogen;Cu(1 1 1);Density-functional-theory calculations;Reconstruction;Adsorption energy
    Date: 2007-03-15
    Issue Date: 2009-12-31 10:52:36 (UTC+8)
    Publisher: Netherlands: Elsevier
    Abstract: The surface structures of atomic hydrogen adsorbed on Cu(1 1 1) surface have been studied theoretically by using density-functional-theory calculations. The results show that 0.67 ML hydrogen adsorbed on threefold hollow sites forming (3 × 1) superstructure and 0.5 ML hydrogen adsorbed on threefold hollow sites forming (2 × 2)-2H superstructure with central H at trigonal sites induce most significant substrate reconstructions and that fits best the observed (3 × 3) and (2 × 2) LEED patterns, respectively. The potential energies for the hydrogen in these two models are also lower than those in other competing models. Accordingly, these two models are the most preferable structures for 0.5–0.67 ML and 0.3–0.5 ML hydrogen adsorbed on the Cu(1 1 1) surface. In addition, the calculations also suggest that the lateral H–H interaction is not of simple repulsion and how the adsorbed hydrogen is arrayed is important in modifying the adsorption energy.
    Relation: Surface Science 601(6), pp.1461-1466
    DOI: 10.1016/j.susc.2006.12.077
    Appears in Collections:[物理學系暨研究所] 期刊論文

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