Kavli Affiliate: Xiang Zhang
| First 5 Authors: Eliezer Oliveira, Chenxi Li, Xiang Zhang, Anand Puthirath, Mahesh R. Neupane
| Summary:
The surface functionalization of diamond has been extensively studied through
a variety of techniques, such as oxidation. Several oxygen groups have been
correspondingly detected on the oxidized diamond, such as COC (ester), CO
(ketonic), and COH (hydroxyl). However, the composition and relative
concentration of these groups on diamond surfaces can be affected by the type
of oxygenation treatment and the diamond surface quality. To investigate the
stability of the oxygenated groups at specific diamond surfaces, we evaluated
through fully atomistic reactive molecular mechanics (FARMM) simulations, using
the ReaxFF force field, the formation energies of CO, COC, and COH groups on
pristine and defective diamond surfaces (110), (111), and (311). According to
our findings, the COH group has the lowest formation energy on a perfect (110)
surface, while the COC is favored on a defective surface. As for the (111)
surface, the COC group is the most stable for both pristine and defective
surfaces. Similarly, COC group is also the most stable one on the
defective/perfect (311) surface. In this way, our results suggest that if in a
diamond film the (110) surface is the major exposed facet, the most adsorbed
oxygen group could be either COH or COC, in which the COC would depend on the
level of surface defects.
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