Theoretical Study of [N3X]+ (X: O, S, Se, Te) Systems.

Abstract

A series of [N 3 X] + (X = O, S, Se, Te) compounds have been examined with ab initio and density functional theory (DFT) methods. To our knowledge, these compounds, except for [N 3 O] + , are first reported here. The capped triangle structures are global minima for all singlet [N 3 X] + systems. Several decomposition and isomerization pathways for the [N 3 X] + species have been investigated. The capped triangle [N 3 X] + structures are kinetically unstable, and they will easily dissociate into ground-state NX + and N 2 molecules. The pyramidal [N 3 X] + species are likely to be stable because of their moderate dissociation or isomerization barriers (25.4-45.0 kcal/mol), and they may be regarded as suitable candidates for high energy-density materials (HEDMs) if they can be synthesized. The rhombus [N 3 S] + is also likely to be stable, but the rhombus [N 3 Te] + is not likely to be stable, and if it is formed in any process, it will transform into the pyramidal structure.