Abstract

The formation and structural evolution of fullerene-like (FL) carbon phosphide (CP x ) during synthetic growth were studied by first-principles calculations. Geometry optimizations and comparison between the cohesive energies suggest stability for solid FL-CP x compounds. In comparison with fullerene-like carbon nitride, higher curvature of the graphene sheets and higher density of cross-linkages between them is predicted and explained by the different electronic properties of P and N. Cage-like and onion-like structures, both containing tetragons, are found to be typical for fullerene-like CP x . Segregation of P is predicted at fractions exceeding ∼20 at.%.

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