Intercalation of P atoms in Fullerene-like CPx

G. K. Gueorguiev, Zs Czigány, A. Furlan, S. Stafström, L. Hultman

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Abstract

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.

Original languageEnglish
Pages (from-to)400-403
Number of pages4
JournalChemical Physics Letters
Volume501
Issue number4-6
DOIs
Publication statusPublished - Jan 7 2011

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Gueorguiev, G. K., Czigány, Z., Furlan, A., Stafström, S., & Hultman, L. (2011). Intercalation of P atoms in Fullerene-like CPx. Chemical Physics Letters, 501(4-6), 400-403. https://doi.org/10.1016/j.cplett.2010.11.024