Ab-initio calculation of C and CO adsorption on the Co (110) surface

Shin Liang Chin, Adrian Ionescu, Robert M. Reeve, Jun Cheng, Crispin H W Barnes

    Research output: Contribution to journalArticle

    3 Citations (Scopus)

    Abstract

    The adsorption energies, structural, electrical and magnetic properties of adsorption of C and CO on the fcc Co (110) surface have been investigated using density functional theory. The preferential adsorption site for the fcc Co (110) has been calculated. For the case of C adsorption, the preferential adsorption site is the long-bridge for both the 0.5 and 1.0 monolayers (ML) coverages. Whilst for the CO case, the preferential adsorption sites are at the atop and short-bridge site for 0.5 and 1.0 ML coverages respectively. Structurally, the first two layers of the bare Co (110) surface expand whereas the second and third layers contract. Upon adsorption of either C or CO, however, the degree of expansion and compression reduces. Magnetically, the adsorbates were found to couple ferrimagnetically to the surface and suppress the magnetic moment of the Co layers beneath them. The C adsorbate has a much stronger suppression effect as compared to the CO adsorbate. At 0.5 ML coverage, the C adatom suppresses up to 47% of the magnetic moment in the surface layer compared to a clean Co (110), whereas the CO adsorbate only suppresses up to 16%. For the 1.0 ML coverage case, both the C and CO adsorbates suppress almost equivalently well at 68% and 63% respectively. We also report on a correlation between the amount of charge transfer and the degree of suppression of the surface magnetic moment. Finally, we observe that the electronic charge is shared in the [001] direction for the C adsorbate and in the [11̄0] direction for the CO adsorbate. This anisotropy of surface bonding, in conjunction with the ligand field theory, explains the mechanism behind the spin reorientation transition that occurs uniquely on the CO/Co(110) system.

    Original languageEnglish
    Pages (from-to)282-291
    Number of pages10
    JournalSurface Science
    Volume608
    DOIs
    Publication statusPublished - Feb 2013

    Fingerprint

    Adsorbates
    Carbon Monoxide
    Adsorption
    adsorption
    Monolayers
    Magnetic moments
    magnetic moments
    retarding
    Adatoms
    adatoms
    retraining
    Density functional theory
    Charge transfer
    Structural properties
    Magnetic properties
    surface layers
    Electric properties
    Compaction
    Anisotropy
    Ligands

    Keywords

    • Adsorbates
    • Chemisorption
    • Cobalt
    • Density functional calculations
    • Magnetic surfaces
    • Magnetic thin films
    • Spin-reorientation transition

    ASJC Scopus subject areas

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

    Cite this

    Chin, S. L., Ionescu, A., Reeve, R. M., Cheng, J., & Barnes, C. H. W. (2013). Ab-initio calculation of C and CO adsorption on the Co (110) surface. Surface Science, 608, 282-291. https://doi.org/10.1016/j.susc.2012.10.020

    Ab-initio calculation of C and CO adsorption on the Co (110) surface. / Chin, Shin Liang; Ionescu, Adrian; Reeve, Robert M.; Cheng, Jun; Barnes, Crispin H W.

    In: Surface Science, Vol. 608, 02.2013, p. 282-291.

    Research output: Contribution to journalArticle

    Chin, SL, Ionescu, A, Reeve, RM, Cheng, J & Barnes, CHW 2013, 'Ab-initio calculation of C and CO adsorption on the Co (110) surface', Surface Science, vol. 608, pp. 282-291. https://doi.org/10.1016/j.susc.2012.10.020
    Chin, Shin Liang ; Ionescu, Adrian ; Reeve, Robert M. ; Cheng, Jun ; Barnes, Crispin H W. / Ab-initio calculation of C and CO adsorption on the Co (110) surface. In: Surface Science. 2013 ; Vol. 608. pp. 282-291.
    @article{618795feb721453cbaf22ca65ac18866,
    title = "Ab-initio calculation of C and CO adsorption on the Co (110) surface",
    abstract = "The adsorption energies, structural, electrical and magnetic properties of adsorption of C and CO on the fcc Co (110) surface have been investigated using density functional theory. The preferential adsorption site for the fcc Co (110) has been calculated. For the case of C adsorption, the preferential adsorption site is the long-bridge for both the 0.5 and 1.0 monolayers (ML) coverages. Whilst for the CO case, the preferential adsorption sites are at the atop and short-bridge site for 0.5 and 1.0 ML coverages respectively. Structurally, the first two layers of the bare Co (110) surface expand whereas the second and third layers contract. Upon adsorption of either C or CO, however, the degree of expansion and compression reduces. Magnetically, the adsorbates were found to couple ferrimagnetically to the surface and suppress the magnetic moment of the Co layers beneath them. The C adsorbate has a much stronger suppression effect as compared to the CO adsorbate. At 0.5 ML coverage, the C adatom suppresses up to 47{\%} of the magnetic moment in the surface layer compared to a clean Co (110), whereas the CO adsorbate only suppresses up to 16{\%}. For the 1.0 ML coverage case, both the C and CO adsorbates suppress almost equivalently well at 68{\%} and 63{\%} respectively. We also report on a correlation between the amount of charge transfer and the degree of suppression of the surface magnetic moment. Finally, we observe that the electronic charge is shared in the [001] direction for the C adsorbate and in the [11̄0] direction for the CO adsorbate. This anisotropy of surface bonding, in conjunction with the ligand field theory, explains the mechanism behind the spin reorientation transition that occurs uniquely on the CO/Co(110) system.",
    keywords = "Adsorbates, Chemisorption, Cobalt, Density functional calculations, Magnetic surfaces, Magnetic thin films, Spin-reorientation transition",
    author = "Chin, {Shin Liang} and Adrian Ionescu and Reeve, {Robert M.} and Jun Cheng and Barnes, {Crispin H W}",
    year = "2013",
    month = "2",
    doi = "10.1016/j.susc.2012.10.020",
    language = "English",
    volume = "608",
    pages = "282--291",
    journal = "Surface Science",
    issn = "0039-6028",
    publisher = "Elsevier",

    }

    TY - JOUR

    T1 - Ab-initio calculation of C and CO adsorption on the Co (110) surface

    AU - Chin, Shin Liang

    AU - Ionescu, Adrian

    AU - Reeve, Robert M.

    AU - Cheng, Jun

    AU - Barnes, Crispin H W

    PY - 2013/2

    Y1 - 2013/2

    N2 - The adsorption energies, structural, electrical and magnetic properties of adsorption of C and CO on the fcc Co (110) surface have been investigated using density functional theory. The preferential adsorption site for the fcc Co (110) has been calculated. For the case of C adsorption, the preferential adsorption site is the long-bridge for both the 0.5 and 1.0 monolayers (ML) coverages. Whilst for the CO case, the preferential adsorption sites are at the atop and short-bridge site for 0.5 and 1.0 ML coverages respectively. Structurally, the first two layers of the bare Co (110) surface expand whereas the second and third layers contract. Upon adsorption of either C or CO, however, the degree of expansion and compression reduces. Magnetically, the adsorbates were found to couple ferrimagnetically to the surface and suppress the magnetic moment of the Co layers beneath them. The C adsorbate has a much stronger suppression effect as compared to the CO adsorbate. At 0.5 ML coverage, the C adatom suppresses up to 47% of the magnetic moment in the surface layer compared to a clean Co (110), whereas the CO adsorbate only suppresses up to 16%. For the 1.0 ML coverage case, both the C and CO adsorbates suppress almost equivalently well at 68% and 63% respectively. We also report on a correlation between the amount of charge transfer and the degree of suppression of the surface magnetic moment. Finally, we observe that the electronic charge is shared in the [001] direction for the C adsorbate and in the [11̄0] direction for the CO adsorbate. This anisotropy of surface bonding, in conjunction with the ligand field theory, explains the mechanism behind the spin reorientation transition that occurs uniquely on the CO/Co(110) system.

    AB - The adsorption energies, structural, electrical and magnetic properties of adsorption of C and CO on the fcc Co (110) surface have been investigated using density functional theory. The preferential adsorption site for the fcc Co (110) has been calculated. For the case of C adsorption, the preferential adsorption site is the long-bridge for both the 0.5 and 1.0 monolayers (ML) coverages. Whilst for the CO case, the preferential adsorption sites are at the atop and short-bridge site for 0.5 and 1.0 ML coverages respectively. Structurally, the first two layers of the bare Co (110) surface expand whereas the second and third layers contract. Upon adsorption of either C or CO, however, the degree of expansion and compression reduces. Magnetically, the adsorbates were found to couple ferrimagnetically to the surface and suppress the magnetic moment of the Co layers beneath them. The C adsorbate has a much stronger suppression effect as compared to the CO adsorbate. At 0.5 ML coverage, the C adatom suppresses up to 47% of the magnetic moment in the surface layer compared to a clean Co (110), whereas the CO adsorbate only suppresses up to 16%. For the 1.0 ML coverage case, both the C and CO adsorbates suppress almost equivalently well at 68% and 63% respectively. We also report on a correlation between the amount of charge transfer and the degree of suppression of the surface magnetic moment. Finally, we observe that the electronic charge is shared in the [001] direction for the C adsorbate and in the [11̄0] direction for the CO adsorbate. This anisotropy of surface bonding, in conjunction with the ligand field theory, explains the mechanism behind the spin reorientation transition that occurs uniquely on the CO/Co(110) system.

    KW - Adsorbates

    KW - Chemisorption

    KW - Cobalt

    KW - Density functional calculations

    KW - Magnetic surfaces

    KW - Magnetic thin films

    KW - Spin-reorientation transition

    UR - http://www.scopus.com/inward/record.url?scp=84870420862&partnerID=8YFLogxK

    UR - http://www.scopus.com/inward/citedby.url?scp=84870420862&partnerID=8YFLogxK

    U2 - 10.1016/j.susc.2012.10.020

    DO - 10.1016/j.susc.2012.10.020

    M3 - Article

    VL - 608

    SP - 282

    EP - 291

    JO - Surface Science

    JF - Surface Science

    SN - 0039-6028

    ER -