Ab-InitioMD Studies of the Structure of C(111): nH Surfaces

G. Kern, J. Hafner and G. Kresse
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G. Kern: Institut für Theoretische Physik and Center for Computational Materials Sciences, Technische Universität Wien, Wiedner Hauptstraße 8-10, A-1040 Wien, Austria
J. Hafner: Institut für Theoretische Physik and Center for Computational Materials Sciences, Technische Universität Wien, Wiedner Hauptstraße 8-10, A-1040 Wien, Austria
G. Kresse: Institut für Theoretische Physik and Center for Computational Materials Sciences, Technische Universität Wien, Wiedner Hauptstraße 8-10, A-1040 Wien, Austria

Surface Review and Letters (SRL), 1998, vol. 05, issue 01, 49-54

Abstract: We presentab-initiolocal-density-functional investigations of clean and hudrogen-covered one- (1db) and three-dangling-bond (3db) diamond (111) surfaces, the geometries of the reconstructed surfaces and their stabilities at different values of the hydrogen chemical potential. At low values of the hydrogen chemical potential the clean 1db–(2 × 1) π-bonded Pandey-chain structure forms the ground state. As the hydrogen chemical potential increases, first the hydrogenated 1db–(1 × 1):H structure becomes stable. Then we find a narrow region where a 3db–(2 × 1):2H dihydride surface is stable, until at last a fully hydrogen-saturated 3db–(1 × 1):3H surface has the lowest energy. Then preliminary molecular-dynamics results of reconstruction and graphitization for the 1db surface at elevated temperatures are reported.

Keywords: 68.35.Bs; 71.10.+x; 68.35.Md (search for similar items in EconPapers)
Date: 1998
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DOI: 10.1142/S0218625X98000128

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