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note
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Although the present study is not a diffusion or migratory study, it is clear that this represents a potential energy barrier that may prevent boron from diffusing to the surface in this direction.
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note
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Between r/R = 0.3 and ∼0.5, although small energetic differences between the substitution paths may be discerned, these differences are less than the uncertainty introduced by using the second-nearest neighbor approximation, as described in ref 20.
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