Stability of carbon-nitrogen cages in fourfold symmetry.
Molecules consisting entirely of nitrogen have been studied extensively for their potential as high-energy density materials (HEDM). Many nitrogen molecules previously studied have low-energy dissociation routes and are therefore too unstable to serve as practical HEDM. However, the incorporation of heteroatoms into a nitrogen structure can have stabilizing effects. Theoretical calculations are carried out on a sequence of high-energy cages with carbon and nitrogen. Density functional theory (B3LYP), perturbation theory (MP2 and MP4), and coupled-cluster theory (CCSD(T)) are used in conjunction with the correlation-consistent basis sets of Dunning. Stability trends as a function of molecule size are calculated and discussed.
Strout
Douglas L
DL
Department of Physical Sciences, Alabama State University, Montgomery, Alabama 36101, USA. dstrout@alasu.edu
D001386:Azides / Q000737:chemistry; D002244:Carbon / Q000737:chemistry*; D003198:Computer Simulation; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D009584:Nitrogen / Q000737:chemistry*
D001386:Azides; D002244:Carbon; D009584:Nitrogen