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Note that one could also shift the molecule along the [010] to find a suitable location, where the subsequent reactions may take place. However, because the 2 × 2 cell is too small for this purpose, we neglected this possibility.
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Note that one could also shift the molecule along the [010] to find a suitable location, where the subsequent reactions may take place. However, because the 2 × 2 cell is too small for this purpose, we neglected this possibility.
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