Density functional calculation of structure and stability of nitrogen clusters N_(10), N_(12), and N_(20)

摘要

Density functional theory (B3LYP/6-31G~*) has been used to calculate the structures of N_(10), N_(12) and N_(20). Calculation of the frequencies at the optimized geometry indicated that the structures correspond to a minimum on the potential surface. NMR chemical shifts were also calculated. Calculation of the energy released on decomposition to diatomic nitrogen molecules indicates that the structures would be very energetic materials.