Intercalation of P atoms in Fullerene-like CPx
2011 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 501, no 4-6, 400-403 p.Article in journal (Refereed) Published
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 angstrom to 5.81-7.04 angstrom. These theoretical results are corroborated by Selected Area Electron Diffraction characterization of FL-CPx samples.
Place, publisher, year, edition, pages
2011. Vol. 501, no 4-6, 400-403 p.
IdentifiersURN: urn:nbn:se:uu:diva-149045DOI: 10.1016/j.cplett.2010.11.024ISI: 000285829300047OAI: oai:DiVA.org:uu-149045DiVA: diva2:403842