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We use ab initio local-density-approximation methods to study the electronic and geometrical structure of the various C (100) surfaces. The calculated densities of states suggest that the surface states observed for the (21) surface are attributable only to the clean C (100) (21), not the C (100) (21): H. The hypothetical C (100) (11): 2H is found to be energetically unstable. The C (100) (31): 1. 33H is found to be favored over the C (100) (21): H. H desorption energies are calculated.
Yang et al. (Sun,) studied this question.