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Ab initio calculations, based on norm-conserving pseudopotentials and density functional theory, have been performed to investigate the displacive Sb adsorption on the Si(001) surface with the (2x1) reconstruction. For the one-monolayer coverage of Sb, even though the formation of a pure Sb-Sb dimer is energetically more favorable than the interdiffusion of Sb into any of the second and third substrate...
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