The energy cost for P atom intercalation and corresponding structural implications during formation of Fullerene-like Phosphorus carbide (FL-CP x) 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 to 5.81-7.04 . These theoretical results are corroborated by Selected Area Electron Diffraction characterization of FL-CPx samples.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry