A Theoretical Study On The Part Of The Carbon Nitrogen Cluster

In this paper, possible geometrical structures of C₃O₃-5and N₄O_n（n=3-4）clusters were optimized at the B3LYP/6-31G*level and two C₃O₃, five C₃O₄, eightC₃O₅, five N₄O₃, and five N₄O₄stable isomers were found. The possibility of C₃O₃-5clusters and N₄O_n（n=3-4） clusters as high energy density materials （HEDM） werediscussed in energy area, and three transition states of dissociation reaction of C₃O₄（B1）and C₃O₅（C1and C6） clusters were found, and the dissociation mechanism wasanalyzed. The computational results show that the energy barriers of three dissociationreactions are88.846kJ/mol,114.398kJ/mol,6.585kJ/mol. The energy barrier of C6isvery low, indicating C6is not very stable. Five transition states of the dissociationreaction of N₄O₃（A3, A4）, N₄O₄（B3, B4） and N₄O₅（Z8） cluster were found using theB3LYP, BB1K, and MPWB1K functionals with the6-31G*basis set and thedissociation mechanism were analyzed. The energy barrier obtained using the B3LYPfunctional is much lower than the other two functionals. The energy barriers obtainedusing both the BB1K MPWB1K functionals are similar to each other and are morereliable than that obtained using the B3LYP functional, and so they are believed to bethe better methods to calculate the transition state.Possible geometrical configuration of C4O₈bicyclic structure clusters wereoptimized at the B3LYP/6-31G*and BB1K/6-31G*level and thirty-four C4O₈bicyclicstructure stable isomers were located. The possibility of C4O₈bicyclic structure clustersas high energy density materials （HEDM） were discussed in energy area, and fivetransition states of dissociation reaction of stable structures cluster were found, and thedissociation mechanism was studied.Molecular structures, energetics and vibrational frequencies of cage clustersN₆On（n=6,8,10,12） and cage clusters N₈O₁₀are investigated employing the BB1Kfunctional with the6-31G*and6-311+G*basis sets, and eight-seven N₆On（n=6,8,10,12） and thirty-two N₈O₁₀stable isomers were found. Calculated the total energies, therelative energies, the HOMO-LUMO gaps, ionization potentials, and fragmentationenergies of these clusters further verify the global minima on the potential energysurface （PES）. The bonding properties of the most stable structure were analyzed bymolecular orbital （MO）. Given that the stuctural parameters reported in this paper, theyare considered to be the good candidates for experimental preview. Four transition states of the dissociation reaction of cage clusters N₆O₆-3、N₆O₈-4、N₆O₁₀-24and N₆O12-3were found at BB1K/6-311+G*level and the dissociation mechanism were alsoanalyzed.