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Journal of Chemistry
Volume 2013 (2013), Article ID 960156, 6 pages
http://dx.doi.org/10.1155/2013/960156
Research Article

Carbon Substitution on N24 Cages: Crossover between Triangular and Hexagonal Structures

Department of Physical Sciences, Alabama State University, Montgomery, AL 36101, USA

Received 25 May 2013; Revised 29 July 2013; Accepted 1 August 2013

Academic Editor: Abdou Boucekkine

Copyright © 2013 Carrie Sanders and Douglas L. Strout. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

Complex forms of nitrogen are of interest for their potential as high-energy materials, but many all-nitrogen systems lack the stability for practical high-energy applications. Inclusion of carbon atoms in an otherwise all-nitrogen structure can increase stability. Nitrogen cages are known for energetically preferring cylindrical structures with triangular endcaps, but carbon cages prefer the pentagon-hexagon structure of the fullerenes. Previous calculations on N22C2 have shown that carbon inclusion narrows the gap between triangular and fullerene-like structures. In the current study, three isomers of N24 are used as frameworks for carbon substitution. Theoretical calculations are carried out on isomers of N20C4, N18C6, and N16C8, with the goal of determining what level of carbon substitution causes the carbon fullerene-like structures to become energetically preferred.