Abstract
Inherently nanostructured CP x compounds were studied by first-principles calculations. Geometry optimizations and cohesive energy comparisons show stability for C 3P, C 2P, C 3P 2, CP, and P 4 (P 2) species in isolated form as well as incorporated in graphene layers. The energy cost for structural defects, arising from the substitution of C for P and intercalation of P atoms in graphene, was also evaluated. We find a larger curvature of the graphene sheets and a higher density of cross-linkage sites in comparison to fullerene-like (FL) CN x , which is explained by differences in the bonding between P and N. Thus, the computational results extend the scope of fullerene-like thin film materials with FL-CP x and provide insights for its structural properties.
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