Phosphorus-doped nitrogen clusters (NnPm): Stable high energy density materials

Abstract

Structures of 50 phosphorous-doped nitrogen clusters (NnPm, n+m=4, 8, 10, 14, 16, 20) were optimized employing M062X/6-311++G(d,p) and B3LYP/6-311++G(2df,p) methods. The ΔG and ΔH values of formation of the clusters from nitrogen and phosphorous atoms as well as binding energies per atom (Eb) of the clusters were computed. The calculations showed that the NnPm clusters are more stable than pure Nn+m or Pn+m clusters. For instance, the Eb of N4P6 (3.48eV) was about 50% larger than that for N10 (2.49eV) and P10 (2.34eV) clusters.