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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...
We present ab-initio local-density functional calculations of the atomic and electronic structure of the clean and hydrogen-covered one dangling-bond diamond (111) surfaces. The calculations are based on a finite-temperature local-density approximation, optimized ultrasoft pseudopotentials, and an exact calculation of the electronic ground state and Hellmann-Feynman forces before each step in the...
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