Carbon substitution on N24 Cages: Crossover between triangular and hexagonal structures

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 n 20c4,n18c6,and n 16c8,with the goal of determining what level of carbon substitution causes the carbon fullerene-like structures to become energetically preferred. © 2013 carrie sanders and douglas l. strout.