Al_mN_2和Al_mN_2^+(m=1～8)团簇结构与稳定性的量子化学研究  

Quantum Chemical Study on Structure and Stability of Al_m N_2 and Al_mN_2^+ (m=1～8) Clusters

作　　者：马文瑾[1] 武海顺[1] 

机构地区：[1]山西师范大学化学与材料科学学院,临汾041004

出　　处：《化学学报》2005年第14期1269-1275,i001,共8页Acta Chimica Sinica

基　　金：国家自然科学基金(No.20341005);山西省自然科学基金(No.20011015)资助项目.

摘　　要：用密度泛函理论(DFT)的B3LYP方法,在6-311G*水平上对Al_mN_2和Al_mN_2^+(m=1～8)团簇的几何构型、电子结构、振动频率和分子轨道进行了理论研究.结果表明,AlmN2类团簇的基态结构有两种基本构型,一种是以N—N键为核心周围与Al原子相配位形成的,一种是由两个Al_nN(n≤m/2)分子碎片通过共用Al原子或Al—Al键相互结合形成的.对Al_nN分子碎片相互结合形成结构的绝热电离能讨论得到,m为偶数的团簇比m为奇数的稳定.The geometric configurations, electronic structures, vibrational frequency and molecular orbital of the Al_mN_2 and Al_m N _2^+ (m=1～8) clusters were studied using the B3LYP DFT method at 6-311G* level. The results show that there exist two types of bonding character in the ground state of AlmN2 clusters. One is formed through N—N bonds and aluminum atom, and the other is combined with Al_nN (n≤m/2) fragments in virtue of Al or Al—Al bond. The combined structures with AlnN fragments with even m are more stable than those with odd m from the analysis of the ionization energy.

关 键 词：量子化学研究 团簇结构 密度泛函理论(DFT) 稳定性 B3LYP方法 AL原子 相互结合 几何构型 电子结构 理论研究 分子轨道 振动频率 基态结构 电离能 碎片 奇数 偶数 

分 类 号：O641.1[理学—物理化学]