Intercalation of P atoms in Fullerene-like CPx

The energy cost for P atom intercalation and corresponding structural implications during formation of Fullerene-like Phosphorus carbide (FL-CPx) were evaluated within the framework of Density Functional Theory. Single P atom interstitial defects in FL-CPx are energetically feasible and exhibit energy cost of 0.93–1.21 eV, which is comparable to the energy cost for experimentally confirmed tetragon defects and dangling bonds in CPx. A single P atom intercalation event in FL-CPx can increase the inter-sheet distance from 3.39–3.62 Å to 5.81–7.04 Å. These theoretical results are corroborated by Selected Area Electron Diffraction characterization of FL-CPx samples.