CRCU

Chemical Research in Chinese Universities ›› 2011, Vol. 27 ›› Issue (2): 313-317.

• Articles • Previous Articles     Next Articles

Comparison of Sin+ and Gen+(n=2―15) Cationic Structures

QIN Wei1,2, ZANG Qing-jun1,3, LÜ Wen-cai1,2*, WANG Cai-zhuang4 and HO Kai-ming4   

  1. 1. Laboratory of Fiber Materials and Modern Textile, Growing Base for State Key Laboratory, College of Physics, Qingdao University, Qingdao 266071, P. R. China;
    2. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China;
    3. College of Chemistry, Beijing Normal University, Beijing 100875, P. R. China;
    4. Ames Laboratory-US DOE and Department of Physics and Astronomy, Iowa State University, Ames IA 50011, USA
  • Received:2010-03-03 Revised:2010-05-20 Online:2011-03-25 Published:2011-03-09
  • Contact: Lü Wen-cai E-mail:wencailu@jlu.edu.cn
  • Supported by:

    Supported by the National Natural Science Foundation of China(Nos.20773047 and 21043001).

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Cited

1

Abstract: We designed and optimized a large number of the isomers of Si12+ at the level of density functional theory (DFT)-B3LYP/6-311++G(d) using the Gaussian 03 software package. An unambiguous structure of the Si12+ cluster is presented, whose IR spectrum agrees well with the experiment result. The most stable geometric structures of Gen+(n=2―15) clusters were determined by the all-electron PBE/DND method in DMol3 of the Material Studio Package, and compared with those of the corresponding Sin+ geometries. Most structures of Gen+ and Sin+ are similar except the ones of those for n=9, 12, 13 and 14, and the pentagonal bipyramid motif and the tri-capped trigonal prism(TTP) motif often appear in the Sin+ and Gen+(n=7―15) structures(except for Si14+).

Key words: Pentagonal bipyramid motif, Tri-capped trigonal prism(TTP) motif, Sin+ and Gen+ cluster