Pseudopotential total-energy calculations show that the π-bonded chain reconstruction of the Si(111)-(2×{}1) surface can be reached from the ideally bonded surface without increasing the total energy by more than 0.03 eV/(surface atom). Hence, the chain surface can be formed easily in the cleavage process. The minimum-energy chain geometry is determined, and the corresponding surface-state dispersion is in remarkable agreement with recent angle-resolved photoemission experiments.
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Northrup et al. (1982) studied this question.
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