Fragmentation Behavior and Ionization Potentials of Lead Clusters Pbn(n≤30)

Chemical Research in Chinese Universities ›› 2010, Vol. 26 ›› Issue (6): 996-1001.

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Fragmentation Behavior and Ionization Potentials of Lead Clusters Pbn(n≤30)

LI Xiao-ping¹, ZHANG Wei¹, LV Wen-cai^1,2*, 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

Received:2010-03-03 Revised:2010-05-20 Online:2010-11-25 Published:2010-12-01
Contact: LV Wen-cai E-mail:wencailu@jlu.edu.cn
About author:LÜ Wen-cai. E-mail: wencailu@jlu.edu.cn
Supported by:
Supported by the National Natural Science Foundation of China(Nos.20773047 and 21043001).

Abstract

Abstract: 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.

Key words: Pb cluster, Fragmentation, Ionization potential

LI Xiao-ping, ZHANG Wei, LV Wen-cai*, WANG Cai-zhuang and HO Kai-ming. Fragmentation Behavior and Ionization Potentials of Lead Clusters Pbn(n≤30)[J]. Chemical Research in Chinese Universities, 2010, 26(6): 996-1001.

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Fragmentation Behavior and Ionization Potentials of Lead Clusters Pbn(n≤30)

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