Adsorption structure of Bi on the fivefold surface of i-Ag-In-Yb quasicrystal

13th International Conference on Quasicrystals

Nozawa, Kazuki^1 ; Ishii, Yasushi^2

Department of Physics and Astronomy, Kagoshima University, Korimoto, Kagoshima

890-0065, Japan^1

Department of Physics, Chuo University, Kasuga, Tokyo

112-8551, Japan^2

关键词: Adsorption energies;    Adsorption structures;    First-principles density functional calculations;    Pb adsorptions;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/809/1/012018/pdf
DOI  :  10.1088/1742-6596/809/1/012018

来源: IOP

【 摘 要 】

The initial stage of the growth of a Bi overlayer on the fivefold surface of icosahedral Ag-In-Yb quasicrystal is studied using the first-principles density functional calculation. Comparing to the previous study about Pb adsorption on the same surface, it turns out that Bi is bound stronger than Pb on the surface, and small differences are found in the relative magnitude of the adsorption energy of some stable sites. Those may lead some differences in the sequence of the growth in the initial stage, it is concluded that the under- and first-layers observed in the growth of Pb are formed also in the Bi case.