First-principles calculations on the curvature evolution and cross-linkage in carbon nitride
2005 (English)In: Chemical Physics Letters, ISSN 0009-2614, Vol. 410, no 4-6, 228-234 p.Article in journal (Refereed) Published
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.
IdentifiersURN: urn:nbn:se:liu:diva-30461DOI: 10.1016/j.cplett.2005.04.114Local ID: 16032OAI: oai:DiVA.org:liu-30461DiVA: diva2:251283