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Can hydrogen stabilize the alpha-SiC(0001)root 3x root 3 surface?
Mälardalen University.
1996 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 352, p. 396-400Article in journal (Refereed) Published
Abstract [en]

The paper presents an analysis of the energetics of a few possible candidates for the structural model of the root 3 X root 3 R30 degrees reconstruction of the alpha-SiC(0001) surface. The analysis is based on the semi-empirical, self-consistent, quantum-mechanical cluster calculations of MNDO-type (AM1 parametrization). Clean stoichiometric, Si rich and C rich surface structures as well as surfaces saturated by hydrogen and the hydroxyl groups are examined and particular care is applied when comparing energies of the structures with different stoichiometries. The results confirm the claim that the most favorable model for the reconstruction is here the one where hydrogenated triangles of C atoms saturate the surface silicon dangling bonds. Moreover, the calculated energies indicate that the reconstructed surface is a result of the desorption of SiO from the 1 X 1 surface originally saturated by hydroxyl groups.

Place, publisher, year, edition, pages
ELSEVIER SCIENCE BV , 1996. Vol. 352, p. 396-400
Keywords [en]
low index single crystal surfaces, semi-empirical models and model calculations, silicon carbide, surface relaxation and reconstruction
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:mdh:diva-66930DOI: 10.1016/0039-6028(95)01168-4ISI: A1996UV25400076Scopus ID: 2-s2.0-0030141836OAI: oai:DiVA.org:mdh-66930DiVA, id: diva2:1881456
Conference
15th European Conference on Surface Science, SEP 04-08, 1995, LILLE, FRANCE
Available from: 2024-07-03 Created: 2024-07-03 Last updated: 2024-07-03Bibliographically approved

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