Chemical Research in Chinese Universities ›› 2010, Vol. 26 ›› Issue (2): 294-299.

• Articles • Previous Articles     Next Articles

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

ZHANG Wei1, LI Zhuo1, ZHANG Gang1 and LÜ Wen-cai1,2*   

  1. 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
  • Received:2009-03-18 Revised:2009-04-28 Online:2010-03-25 Published:2010-05-25
  • Contact: Lü Wen-cai. E-mail: wencailu@jlu.edu.cn
  • Supported by:

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

Abstract:

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.

Key words: Al cluster; Fragmentation behavior; Ionization potential