Ab-initio study of a quasiperiodic Bi monolayer on a fivefold icosahedral Al–Pd–Mn surface

Abstract

The structure and stability of a quasiperiodic Bi monolayer formed on five-fold surface of an icosahedral Al–Pd–Mn quasicrystal have been investigated using ab-initio density-functional methods. The structural model of the adsorbed monolayer has been constructed on the basis of a mapping of the potential-energy landscape of an isolated adatom on the fivefold surface icosahedral Al–Pd–Mn. This leads to a structural model of the quasiperiodic adlayer with atoms at the vertices and midedge positions of the P1 tiling. The internal decoration of the tiles is enforced by the decoration of the circumference of the tiles.

Acknowledgements

This work has been supported by the Austrian Ministry for Education, Science and Art through the Center for Computational Materials Science. M. K. is also grateful for support from grants VEGA-2/5096/25, APVT-51021102, APVT-51052702 and SO-51/03R80603.