Atomic and electronic structure of diamond (111) surfaces: III. Electronic structure of the clean and hydrogen-covered three-dangling-bond surfaces

We present ab initio local-density functional calculations of the electronic structure of clean and hydrogen-covered three-dangling-bond (3db) diamond (111) surfaces, extending our earlier work on the atomic structure of the three-dangling-bond surface. Our results show that the three photoelectron spectra measured on the C(111) surface at different degrees of hydrogenation can be attributed to the 1db-(2 × 1), 1db-(1 × 1):H and 3db-(2 × 1):2H, in agreement with the predicted stabilities as a function of the chemical potential of hydrogen above the surface.