Fragmentation Behavior and Ionization Potentials of Aluminum Clusters Al_n(n≤40)  

作　　者：ZHANG Wei LI Zhuo ZHANG Gang LU Wen-cai 

机构地区：[1]State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P R. China [2]Laboratory of Fiber Materials and Modern Textile, the Growing Base for State Key Laboratory, College of Physics Qingdao University, Qingdao 266071, P. R. China

出　　处：《Chemical Research in Chinese Universities》2010年第2期294-299,共6页高等学校化学研究（英文版）

基　　金：Supported by the National Natural Science Foundation of China(Nos.20773047 and 20473030)

摘　　要：Al2-Al40 clusters were studied by means of the all-electron DFT method. The properties of the aluminum clusters including binding energy, the second difference in energy, HOMO-LUMO gap, especially fragmentation energies and ionization potentials, were analyzed. The main products from the dissociations of aluminum cluster ions are shown to be Al ＋ Al^＋n-1 for the larger clusters, and Al^＋ ＋Aln-1 for the smaller ones. And, the calculated ionization potentials are consistent with the experiment data.Al2-Al40 clusters were studied by means of the all-electron DFT method. The properties of the aluminum clusters including binding energy, the second difference in energy, HOMO-LUMO gap, especially fragmentation energies and ionization potentials, were analyzed. The main products from the dissociations of aluminum cluster ions are shown to be Al ＋ Al^＋n-1 for the larger clusters, and Al^＋ ＋Aln-1 for the smaller ones. And, the calculated ionization potentials are consistent with the experiment data.

关 键 词：Al cluster Fragmentation behavior Ionization potential 

分 类 号：O562.4[理学—原子与分子物理] TQ133.1[理学—物理]