高等学校化学研究 ›› 2010, Vol. 26 ›› Issue (2): 294-299.
Fragmentation Behavior and Ionization Potentials of Aluminum Clusters Aln(n≤40)
ZHANG Wei1, LI Zhuo1, ZHANG Gang1 and LÜ Wen-cai1,2*
- 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
Fragmentation Behavior and Ionization Potentials of Aluminum Clusters Aln(n≤40)
ZHANG Wei1, LI Zhuo1, ZHANG Gang1 and LÜ Wen-cai1,2*
- 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
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.