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Intercalation of P atoms in Fullerene-like CPx
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.ORCID iD: 0000-0001-9402-1491
Hungarian Academy of Science.
Uppsala University.
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
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2011 (English)In: CHEMICAL PHYSICS LETTERS, ISSN 0009-2614, Vol. 501, no 4-6, 400-403 p.Article in journal (Refereed) Published
Abstract [en]

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
Elsevier Science B.V., Amsterdam. , 2011. Vol. 501, no 4-6, 400-403 p.
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Engineering and Technology
Identifiers
URN: urn:nbn:se:liu:diva-66312DOI: 10.1016/j.cplett.2010.11.024ISI: 000285829300047OAI: oai:DiVA.org:liu-66312DiVA: diva2:403224
Note
Original Publication: Gueorgui Kostov Gueorguiev, Zs Czigany, Andrej Furlan, Sven Stafström and Lars Hultman, Intercalation of P atoms in Fullerene-like CPx, 2011, CHEMICAL PHYSICS LETTERS, (501), 4-6, 400-403. http://dx.doi.org/10.1016/j.cplett.2010.11.024 Copyright: Elsevier Science B.V., Amsterdam. http://www.elsevier.com/ Available from: 2011-03-11 Created: 2011-03-11 Last updated: 2016-08-31

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