<i>Ab-Initio</i> MD Studies of the Structure of C(111): nH Surfaces

G. Kern; J. Häfner; Kresse Georg

doi:10.1142/s0218625x98000128

<i>Ab-Initio</i> MD Studies of the Structure of C(111): nH Surfaces

Surface Review and Letters 05(01): 49-54

Article 1998 English

Abstract

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We present ab-initio local-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.

<i>Ab-Initio</i> MD Studies of the Structure of C(111): nH Surfaces

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