Intercalation of P atoms in Fullerene-like CPx

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

Research output: Contribution to journalArticle

26 Citations (Scopus)

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

Fingerprint

Fullerenes
Intercalation
intercalation
fullerenes
costs
Atoms
atoms
Costs
Defects
Dangling bonds
defects
Electron diffraction
carbides
Phosphorus
Density functional theory
Carbides
phosphorus
energy
interstitials
electron diffraction

ASJC Scopus subject areas

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

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

Intercalation of P atoms in Fullerene-like CPx. / Gueorguiev, G. K.; Czigány, Zs; Furlan, A.; Stafström, S.; Hultman, L.

In: Chemical Physics Letters, Vol. 501, No. 4-6, 07.01.2011, p. 400-403.

Research output: Contribution to journalArticle

Gueorguiev, GK, Czigány, Z, Furlan, A, Stafström, S & Hultman, L 2011, 'Intercalation of P atoms in Fullerene-like CPx', Chemical Physics Letters, vol. 501, no. 4-6, pp. 400-403. https://doi.org/10.1016/j.cplett.2010.11.024
Gueorguiev, G. K. ; Czigány, Zs ; Furlan, A. ; Stafström, S. ; Hultman, L. / Intercalation of P atoms in Fullerene-like CPx. In: Chemical Physics Letters. 2011 ; Vol. 501, No. 4-6. pp. 400-403.
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