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Pseudopotential total-energy calculations show that the -bonded chain reconstruction of the Si (111) - (21) 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.
Northrup et al. (Mon,) studied this question.