First-principles calculations on the curvature evolution and cross-linkage in carbon nitride

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...

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Bibliographic Details
Published in:Chemical physics letters 2005-07, Vol.410 (4), p.228-234
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 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 CN x , 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 CN x 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 CN x thin films.
ISSN:0009-2614
1873-4448
1873-4448
DOI:10.1016/j.cplett.2005.04.114