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Computational details: Relaxation was performed using Cambridge Serial Total Energy Package (CASTEP). Milman, V.; Winkler, B.; White, J. A.; Pickard, C. J.; Payne, M. C.; Akhmatskaya, E. V.; Nobes, R. H. Int. J. Quantum Chem. 2000, 77, 895. In the full DFT slab calculations, slabs were six Si layers deep, with only the bottom two layers fixed at their bulk positions. Dangling bonds were terminated with hydrogen atoms and were also fixed. Each slab contained small supercells one dimer row wide and three dimers long, with the exception of geometry optimization of the interrow species. For the electron exchange-correlation interaction, the generalized gradient approximation (GGA) functional was used with Perdew-Zunger parametrization:
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84906375969
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note
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Error calculation based on analysis of 12 high-resolution images of ∼30 nm × 30 nm each.
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