First-principles calculations on the role of CN precursors for the formation of fullerene-like carbon nitride

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...

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Bibliographic Details
Published in:Chemical physics letters 2005, Vol.401 (1), p.288-295
Main Authors: Gueorguiev, G.K., Neidhardt, J., Stafström, S., Hultman, L.
Format: Article
Language:English
Subjects:
NATURAL SCIENCES
NATURVETENSKAP
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Summary: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 C x N y species, besides C and N atoms and ions, play an important role during the growth of FL CN x thin films by reactive magnetron sputtering.
ISSN:0009-2614
1873-4448
1873-4448
DOI:10.1016/j.cplett.2004.11.060