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First-principles calculations on the curvature evolution and cross-linkage in carbon nitride
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .ORCID iD: 0000-0001-9402-1491
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics.
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics.ORCID iD: 0000-0002-2837-3656
2005 (English)In: Chemical Physics Letters, ISSN 0009-2614, Vol. 410, no 4-6, 228-234 p.Article in journal (Refereed) Published
Abstract [en]

First-principles calculations were utilized to study the formation mechanisms and structural features of fullerene-like carbon nitride (FL CN x). Cohesive energy comparisons reveal the energy cost for different defects arising from substitution of C for N as a function of the nitrogen concentration. In FL CNx, combinations of pentagons and heptagons compete in causing graphene sheet curvature during the addition of CN-precursors and single species. Also, cross-linkage between graphene layers in FL CNx can be explained by the bond rotation due to incorporated N atoms. The computational results agree with recent experimental observations from the growth of FL CNx thin films. © 2005 Elsevier B.V. All rights reserved.

Place, publisher, year, edition, pages
2005. Vol. 410, no 4-6, 228-234 p.
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Natural Sciences
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URN: urn:nbn:se:liu:diva-30461DOI: 10.1016/j.cplett.2005.04.114Local ID: 16032OAI: oai:DiVA.org:liu-30461DiVA: diva2:251283
Available from: 2009-10-09 Created: 2009-10-09 Last updated: 2016-08-31

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Gueorguiev, Gueorgui KostovNeidhardt, JörgStafström, SvenHultman, Lars

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