The optimized structure of Si(001)2 × 1 C with monolayer coverage, is obtained by the first-principles molecular dynamics method with a plane-wave basis set. It is revealed that the symmetric dimer structure is stable, although the Si(001)2 × 1 surface prefers an asymmetric dimer structure, and that this surface shows a semiconducting feature with an indirect gap. Although the optimized dimer structure is rather flat, it is slightly raised from the substrate. The CC dimer bond is much shorter than the diamond single bond. These features are mainly due to the strong interaction between the carbon atoms.
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