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Even if energy is further gained by the adsorption of an additional single Si atom in the (Equation presented) - (Equation presented)((Equation presented)) unit cell of HDS to form a full dumbbell structure (FDS), the cohesive energy per Si atom is lowered and FDS by itself is found unstable.
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The difference of cohesive energy between sLDS and eLDS remained to be (Equation presented) eV and their lattice constants are reduced by (Equation presented), when the van der Waals correction is included.
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