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The bare and hydrogen-covered diamond (100) surfaces were investigatedthrough pseudopotential density-functional calculations within thelocal-density approximation. Different coverages, ranging from one to two, wereconsidered. These corresponded to different structures including 1x1, 2x1, and3x1, and different hydrogen-carbon arrangements including monohydride,dihydride, and configurations in between. The formation energy of each phasewas expressed as a function of hydrogen chemical potential. As the chemicalpotential increased, the stable phase successively changed from bare 2x1 to(2x1):H, to (3x1):1.33H, and finally to the canted (1x1):2H. Setting thechemical potential at the energy per hydrogen in H$_2$ and in a free atom gavethe (3x1):1.33H and the canted (1x1):2H phase as the most stable one,respectively. However, after comparing with the formation energy of CH$_4$,only the (2x1):H and (3x1):1.33H phases were stable against spontaneousformation of CH$_4$. The former existed over a chemical potential range tentimes larger than the latter, which may explain why the latter, despite ofhaving a low energy, has not been observed so far. Finally, the vibrationalenergies of the C-H stretch mode were calculated for the (2x1):H phase.Comment: 8 pages, single uuencoded postscript file, submitted to Phys.Rev.

Theoretical study of hydrogen-covered diamond (100) surfaces: A chemical-potential analysis