The effects of the interplay between pressure and surface chemistry on the transformation of few-layer graphene into an sp3-bonded carbon film were investigated with first-principles density functional theory calculations including ab initio molecular dynamics. N2H4, H2O, and He were each considered as a candidate pressure medium. Compared with the bulk graphite, the surface chemistry overwhelmingly governed the conversion energetics for nanometer-thick graphene layers. A hydrogen-donating medium reduced the required conversion pressure compared with an inert one; the conversion pressure obtained by using N2H4 was 40% of the corresponding pressure obtained with He. We suggest that pressurizing the cell through hydrogen-donating pressure media has the advantage from the surface chemistry by concentrating hydrogen atoms on carbon surfaces.
CITATION STYLE
Horbatenko, Y., Yousaf, M., Lee, J., Choi, T. H., Ruoff, R. S., & Park, N. (2016). Synergetic interplay between pressure and surface chemistry for the conversion of sp2-bonded carbon layers into sp3-bonded carbon films. Carbon, 106, 158–163. https://doi.org/10.1016/j.carbon.2016.05.012
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