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First-principles calculations on the role of CN precursors for the formation of fullerene-like carbon nitride
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.ORCID iD: 0000-0001-9402-1491
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. Linköping University, The Institute of Technology.ORCID iD: 0000-0002-2837-3656
2005 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 401, no 1-3, 288-295 p.Article in journal (Refereed) Published
Abstract [en]

First-principles calculations were utilized to study the formation mechanisms of the fullerene-like structure in carbon nitride compounds in the context of aligned incorporation of CN precursors along edges of evolving sheets during vapor phase synthesis. The incorporation of CN dimers and cyanogen molecules promotes an initial stabilization of pentagon defects, necessary for the observed bending of graphene multilayers in these compounds. The theoretical results corroborate recent experimental findings suggesting that preformed CxNy species, besides C and N atoms and ions, play an important role during the growth of FL CNx thin films by reactive magnetron sputtering. © 2004 Elsevier B.V. All rights reserved.

Place, publisher, year, edition, pages
2005. Vol. 401, no 1-3, 288-295 p.
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Natural Sciences
Identifiers
URN: urn:nbn:se:liu:diva-45536DOI: 10.1016/j.cplett.2004.11.060OAI: oai:DiVA.org:liu-45536DiVA: diva2:266432
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2016-08-31

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Gueorguiev, G.K.Neidhardt, JörgStafström, SvenHultman, Lars

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