CAJ | 학술논문

采用密度泛函理论在B3LYP/6-31G＊水平上对N4On（n=3～4）团簇异构体的结构进行优化,得到了5种N4O3、5种N4O4,在能量方面探讨了其作为高能密度材料的可能性。采用3种密度泛函理论（DFT）方法 B3LYP、BB1K、MPWB1K和6-31G＊基组,找到了5个N4On（n=3～5）团簇（N4O3中的A3、A4,N4O4中的B3、B4,N4O5中的Z8）分解反应的过渡态,并探讨了它们的分解反应机理;B3LYP方法的能垒明显比另两种方法低很多;BB1K和MPWB1K方法能垒很接近,结果比B3LYP方法可靠,是计算过渡态的较好方法。
채용밀도범함이론재B3LYP/6-31G＊수평상대N4On（n=3～4）단족이구체적결구진행우화,득도료5충N4O3、5충N4O4,재능량방면탐토료기작위고능밀도재료적가능성。채용3충밀도범함이론（DFT）방법 B3LYP、BB1K、MPWB1K화6-31G＊기조,조도료5개N4On（n=3～5）단족（N4O3중적A3、A4,N4O4중적B3、B4,N4O5중적Z8）분해반응적과도태,병탐토료타문적분해반응궤리;B3LYP방법적능루명현비령량충방법저흔다;BB1K화MPWB1K방법능루흔접근,결과비B3LYP방법가고,시계산과도태적교호방법。
We optimized possible geometrical structures of N4On（n=3～4） clusters at the B3LYP/6-31G＊ level and obtained five isomers of N4O3 and N4O4.We also addressed the possibility of N4On（n=3～4） clusters,high energy density materials.We further discovered five transitional states of the dissociation reaction of N4O3（A3,A4）,N4O4（B3,B4） and N4O5（Z8） clusters with functoinals B3LYP,BB1K and MPWB1K and the basis set 6-31G＊ and analyzed their composition mechanism.Energy barrier of functional B3LYP is much lower than that of the other two functionals.Energy barriers of functionals BB1K and MPWB1K are similar to each other and are more reliable than that of functional B3LYP.Therefore,functionals BB1K and MPWB1K are two better methods to calculate the transitional state.