title: Stability of high-energy N14H4(2+) ion and the effects of carbon and halogen substitution.
abstract: Previous studies of oxygen addition into an N12 cage framework revealed the possibility of stable high-energy density materials (HEDM) resulting from such additions. In the current study, nitrogen addition into N12 is studied as a means of generating stable HEDM. Nitrogen addition into N12 is shown to yield an N14H4(2+) ion, which is examined by theoretical calculations to determine its stability with respect to dissociation. Other variations on this ion are generated by substituting carbon for nitrogen and/or halogens for hydrogen. The cage structures will be compared with respect to stability, and factors that enhance stability will be discussed.
authors.affiliation: Department of Biological Sciences and Department of Physical Sciences, Alabama State University, Montgomery, Alabama 36101, USA.
authors.forename: Roshawnda
authors.initials: R
authors.lastname: Cottrell
authors.forename: Jacqueline
authors.initials: J
authors.lastname: Jones
authors.forename: Ami
authors.initials: A
authors.lastname: Gilchrist
authors.forename: Danielle
authors.initials: D
authors.lastname: Shields
authors.forename: Douglas L
authors.initials: DL
authors.lastname: Strout
mesh_terms: D002244:Carbon / Q000737:chemistry*; D003198:Computer Simulation; D006219:Halogens / Q000737:chemistry*; D007536:Isomerism; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D009584:Nitrogen / Q000737:chemistry; D017672:Nitrogen Compounds / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D006219:Halogens; D017672:Nitrogen Compounds; D002244:Carbon; D009584:Nitrogen