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Ab initio calculations of the 2×1, c(2×8), and 7×7 reconstructions of the diamond, Si, and Ge(111) surfaces are reported. The π-bonded chain, adatom, and dimer-adatom-stacking fault models are studied to understand the driving forces for a certain reconstruction. The resulting energetics, geometries, and band structures are compared for the elemental semiconductors with different atomic sizes, and chemical trends are derived. We show why the lowest-energy reconstructions are different for the group-IV materials considered.
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Bechstedt et al. (2001) studied this question.
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