The chemical functionalization of diamond (100) by facile oxidation and complexation with transition metal oxide, OsO4, is confirmed by our theoretical calculations. Interestingly, the [2+2] and [3+2] addition pathways can both possibly exist on diamond (100), particularly for the base-catalyzed process. The osmylation of diamond (100) would present a new strategy for oxidation of diamond (100) as well as a starting point for further functionalization of diamond surface and the application of diamond-based material.
Keywords: Functionalization, osmium tetraoxide, diamond (100), theoretical calculations
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