Density functional theory calculation for magnetism of Fe-Phthalocyanine molecules on Au(111)

Emi Minamitaniy, Daisuke Matsunaka, Noriyuki Tsukahara, Noriaki Takagi, Maki Kawai, Yousoo Kim

    Research output: Contribution to journalArticlepeer-review

    8 Citations (Scopus)


    We investigated the electronic and magnetic states of Fe-phthalocyanine (FePc) molecules adsorbed on Au(111) using density functional theory. Comparing two exchange correlation functionals with and without +U correction, we found that the electronic configuration and magnetic moment of FePc in the gas phase are well reproduced by local density approximation (LDA) + U method. For FePc on Au(111), the residual magnetic moments of the molecule calculated by LDA and LDA+U are different, which originates from the difference in charge transfer described by two methods. We also found that the magnetic moment for the bridge configuration is smaller than that for the ontop configuration reflecting the local symmetry.

    Original languageEnglish
    Pages (from-to)38-44
    Number of pages7
    Journale-Journal of Surface Science and Nanotechnology
    Publication statusPublished - 2012 Mar 17


    • Density functional calculations
    • Kondo effect
    • Magnetic, structural, and other properties of nanostructures

    ASJC Scopus subject areas

    • Biotechnology
    • Bioengineering
    • Condensed Matter Physics
    • Mechanics of Materials
    • Surfaces and Interfaces
    • Surfaces, Coatings and Films


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