Surface structure of Cu(001)-c(2 × 2)-Mg: A tensor low energy electron diffraction analysis and a first-principles calculation

Ming Shu Chen, Daisuke Terasaki, Scigi Mizuno, Hiroshi Tochihara, Ichiro Ohsaki, Tamio Oguchi

    Research output: Contribution to journalArticle

    25 Citations (Scopus)

    Abstract

    A c(2 × 2) structure formed by adsorption of Mg atoms on Cu(0 0 1) at room temperature was determined by a tensor low-energy electron diffraction (LEED) analysis and a first-principles total-energy calculation. Both studies conclude that in the c(2 × 2) structure every second Cu atom in the first layer is substituted by Mg. Structural parameters obtained by the LEED analysis and the first-principles calculation are in good agreement and the interlayer distance between Mg and the first Cu layer is determined to be 0.55 and 0.60 Å, respectively. The interlayer distance between the first and second Cu layers is contracted by about 5% from the bulk value. The calculation shows that the total adsorption energy at substitutional sites is 0.26 eV per Mg atom larger than that at hollow sites. The reason for large stability of the substitutional c(2 × 2) structure is examined and discussed theoretically.

    Original languageEnglish
    Pages (from-to)53-61
    Number of pages9
    JournalSurface Science
    Volume470
    Issue number1-2
    DOIs
    Publication statusPublished - Dec 20 2000

    Fingerprint

    Low energy electron diffraction
    Surface structure
    Tensors
    electron diffraction
    tensors
    Atoms
    Adsorption
    interlayers
    atoms
    adsorption
    energy
    hollow
    room temperature
    Temperature

    All Science Journal Classification (ASJC) codes

    • Condensed Matter Physics
    • Surfaces and Interfaces
    • Surfaces, Coatings and Films
    • Materials Chemistry

    Cite this

    Surface structure of Cu(001)-c(2 × 2)-Mg : A tensor low energy electron diffraction analysis and a first-principles calculation. / Chen, Ming Shu; Terasaki, Daisuke; Mizuno, Scigi; Tochihara, Hiroshi; Ohsaki, Ichiro; Oguchi, Tamio.

    In: Surface Science, Vol. 470, No. 1-2, 20.12.2000, p. 53-61.

    Research output: Contribution to journalArticle

    Chen, Ming Shu ; Terasaki, Daisuke ; Mizuno, Scigi ; Tochihara, Hiroshi ; Ohsaki, Ichiro ; Oguchi, Tamio. / Surface structure of Cu(001)-c(2 × 2)-Mg : A tensor low energy electron diffraction analysis and a first-principles calculation. In: Surface Science. 2000 ; Vol. 470, No. 1-2. pp. 53-61.
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    abstract = "A c(2 × 2) structure formed by adsorption of Mg atoms on Cu(0 0 1) at room temperature was determined by a tensor low-energy electron diffraction (LEED) analysis and a first-principles total-energy calculation. Both studies conclude that in the c(2 × 2) structure every second Cu atom in the first layer is substituted by Mg. Structural parameters obtained by the LEED analysis and the first-principles calculation are in good agreement and the interlayer distance between Mg and the first Cu layer is determined to be 0.55 and 0.60 {\AA}, respectively. The interlayer distance between the first and second Cu layers is contracted by about 5{\%} from the bulk value. The calculation shows that the total adsorption energy at substitutional sites is 0.26 eV per Mg atom larger than that at hollow sites. The reason for large stability of the substitutional c(2 × 2) structure is examined and discussed theoretically.",
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    T2 - A tensor low energy electron diffraction analysis and a first-principles calculation

    AU - Chen, Ming Shu

    AU - Terasaki, Daisuke

    AU - Mizuno, Scigi

    AU - Tochihara, Hiroshi

    AU - Ohsaki, Ichiro

    AU - Oguchi, Tamio

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    N2 - A c(2 × 2) structure formed by adsorption of Mg atoms on Cu(0 0 1) at room temperature was determined by a tensor low-energy electron diffraction (LEED) analysis and a first-principles total-energy calculation. Both studies conclude that in the c(2 × 2) structure every second Cu atom in the first layer is substituted by Mg. Structural parameters obtained by the LEED analysis and the first-principles calculation are in good agreement and the interlayer distance between Mg and the first Cu layer is determined to be 0.55 and 0.60 Å, respectively. The interlayer distance between the first and second Cu layers is contracted by about 5% from the bulk value. The calculation shows that the total adsorption energy at substitutional sites is 0.26 eV per Mg atom larger than that at hollow sites. The reason for large stability of the substitutional c(2 × 2) structure is examined and discussed theoretically.

    AB - A c(2 × 2) structure formed by adsorption of Mg atoms on Cu(0 0 1) at room temperature was determined by a tensor low-energy electron diffraction (LEED) analysis and a first-principles total-energy calculation. Both studies conclude that in the c(2 × 2) structure every second Cu atom in the first layer is substituted by Mg. Structural parameters obtained by the LEED analysis and the first-principles calculation are in good agreement and the interlayer distance between Mg and the first Cu layer is determined to be 0.55 and 0.60 Å, respectively. The interlayer distance between the first and second Cu layers is contracted by about 5% from the bulk value. The calculation shows that the total adsorption energy at substitutional sites is 0.26 eV per Mg atom larger than that at hollow sites. The reason for large stability of the substitutional c(2 × 2) structure is examined and discussed theoretically.

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