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O: Oberflächenphysik

O 25: Postersitzung (Grenzfl
äche fest-flüssig, Methodisches, Nanostrukturen, Organische Dünnschichten, Rastersondentechniken, reine Oberfl
ächen, Teilchen und Cluster, Zeitaufgelöste Spektroskopie, Sonstiges)

O 25.63: Poster

Wednesday, March 28, 2001, 15:00–18:00, Foyer zu B

Ab-initio study of low-index Ge, Si and C surfaces — •Andrey Stekolnikov, Jürgen Furthmüller, Peter Käckell, and Fridhelm Bechstedt — FSU Jena, IFTO, Max-Wien-Platz 1, 07743 Jena

Geometry and energetics are studied for surfaces of elemental semiconductors Ge, Si and C using an ab-initio plane-wave-pseudopotential code. Various reconstructions including 1x1, 2x1, c(4x2), c(2x8) and (7x7) of the low-index surfaces (100), (110) and (111) are discussed. The atomic geometries are determined minimizing the total energy. Geometry parameters and absolute surface energies are presented and chemical trends are discussed for the most important reconstructed surfaces. The different energetical ordering of (2x1), c(2x8) and (7x7) in the (111) case is explained in terms of the atomic coordinates and the electronic structure. Consequences of the orientation dependence of the surface energies for the formation of nanocrystallites are discussed.