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Progress in Chemistry 2012, Vol. 24 Issue (06): 1008-1022 Previous Articles   Next Articles

• Special Issue of Quantum Chemistry •

Stability Rule of Ⅲ-ⅤPolyhedral Clusters

Jia Jianfeng, Wu Haishun   

  1. Institute of Chemistry, Chinese Academy of Sciences, Linfen 041004, China
  • Received: Revised: Online: Published:
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The recent investigation about the stability rules of Ⅲ-Ⅴ clusters is summarized. The Cn clusters, CnXn (X=H, F) clusters, BnNn clusters, (HBNH)n clusters, Nn clusters and carbonyl boron (BCO)n clusters are included in the present review. The most famous rules to determine the stable fullerene are isolated pentagon rule and pentagon adjacency penalty rule, which both state that pentagon in Cn cluster should be separated as far as possible. However, CnXn (X=H, F) clusters have tube-like structure, in which pentagons cluster together. The most stable BnNn clusters comprise four-, six-membered rings, in which, four-membered rings are separated as far as possible. The most stable (HBNH)n clusters, however, have needle-like structure. Although N atom is isoelectronic species of CH unit, the structure of most stable Nn clusters is remarkably different from that of CnHn. The most stable Nn clusters comprise three-, five- and six-membered rings, and have tube-like structure. The most stable (BCO)n clusters comprise three- and six-membered rings. The further investigations about the stability rule of Ⅲ-Ⅴ clusters will focus on the partially hydrogenated or fluorinated fullerenes. Contents
1 Introduction
2 Stabilityrules of fullerene Cn clusters
2.1 Discover of C60 fullerene
2.2 Isolated pentagon rule
2.3 Pentagon adjacency penalty rule
3 Tool to generate the model of polyhedral cluster
3.1 Program of Ring Spiral
3.2 Programs of Plantri, Fullgen and CaGe
4 Stabilityrules of XnHn and XnFn
4.1 Stability rule of XnHn (X=C, Si, Ge, Sn; n=4—24)
4.2 Stability rule of CnHn and CnFn (n=26—60)
4.3 Endo structure of C60H60 and C60F60
5 Stabilityrules of other fullerene-like polyhedral cluters
5.1 Stability rule of BnNn clusters
5.2 Stability rule of (HBNH)n clusters
5.3 Stability rule of Nn clusters
5.4 Stability rule of (BCO)n clusters
6 Conclusions and outlook
Key words: ployhedral clusters, geometry structure, stability, theoretical calculation, fullerene

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