高等学校化学研究 ›› 2010, Vol. 26 ›› Issue (6): 996-1001.
Fragmentation Behavior and Ionization Potentials of Lead Clusters Pbn(n≤30)
LI Xiao-ping1, ZHANG Wei1, LV Wen-cai1,2*, WANG Cai-zhuang3 and HO Kai-ming3
- 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;
3. Ames Laboratory of US DOE and Department of Physics and Astronomy, Iowa State University, Ames IA 50011, USA
Fragmentation Behavior and Ionization Potentials of Lead Clusters Pbn(n≤30)
LI Xiao-ping1, ZHANG Wei1, LV Wen-cai1,2*, WANG Cai-zhuang3 and HO Kai-ming3
- 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;
3. Ames Laboratory of US DOE and Department of Physics and Astronomy, Iowa State University, Ames IA 50011, USA
摘要： The properties of Pbn(n=2―30) clusters including binding energies, second differences in energy, and HOMO-LUMO gaps, especially fragmentation energies and ionization potentials, have been studied by ab initio calculation. The main fragmentation products of Pbn+ are shown to be Pb+Pbn–1+ for n≤14 and two small cluster fragments for larger ones with n>14. The Pb13+ appears frequently as the products in the fragmentations of large clusters. Also, the calculated ionization potentials of the clusters are consistent with the experiment data.