화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.108, No.49, 10911-10916, 2004
Cage isomers of N-14 and N-16: Nitrogen molecules that are not a multiple of six
Molecules consisting entirely or predominantly of nitrogen are the focus of much research for their potential as high energy density materials (HEDM). Recent theoretical predictions on cage stability for N-12, N-18, N-24, N-30, and N-36 indicate that the most thermodynamically stable isomer has 3-fold symmetry (D-3h or Dad symmetry point group). Such molecules have a triangle-pentagon bonding group on each end with a band of hexagons around the midsection. However, the existence of this symmetric isomer depends on the number of nitrogen atoms being a multiple of six. In the current study stability trends are addressed for two molecule sizes where this symmetric option does not exist, namely, N-14 and N-16. Isomer energies for these molecules are calculated using Hartree-Fock theory, density functional theory (B3LYP), and perturbation theory (MP4) along with the correlation-consistent basis sets of Dunning. At each molecule size the most stable cage is identified, and the structural features leading to cage stability are discussed.