Ab-initio studies of quasicrystalline surfaces
- Author(s)
- Marian Krajci, Juergen Hafner
- Abstract
This chapter discusses ab-initio studies of quasicrystalline surfaces. Ab initio studies have provided detailed picture of the atomic and electronic structures of the surfaces of icosahedral and decagonal quasicrystals. There have been intense experimental research efforts to elucidate the influence of quasiperiodic ordering on the chemical reactivity of the surfaces and the possibility to use quasicrystalline surfaces as templates for growth of quasiperiodic monolayers and ultra-thin films. The results presented in the chapter provide a sound basis for complementary theoretical studies. The results on the formation of quasiperiodic monolayers on a fivefold surface of i-A1–Pd–Mn and on a tenfold d-A1–Co–Ni are discussed in the chapter. These studies demonstrate the unique potential of ab initio calculations to construct realistic atomic structures of such overlayers. The possibility to propagate the quasiperiodic order of the substrate beyond the monolayer limit is studied for alkali-overlayers on a fivefold i-A1–Pd–Mn surface—for such a system, ab initio calculations offer probably the only access to details of the atomic structure. Preliminary results point to the existence of a few highly reactive, quasiperiodically distributed centers on an otherwise quite inert surface—offering an exciting perspective to a formation of quasiperiodic molecular arrangements.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Slovak Academy of Sciences (SAS)
- Pages
- 313-355
- No. of pages
- 43
- DOI
- https://doi.org/10.1016/S1570-002X(08)80024-9
- Publication date
- 2008
- Austrian Fields of Science 2012
- 103015 Condensed matter
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/13171088-1139-4776-a59c-b1c90ce907cd