Acta Phys. -Chim. Sin. ›› 1997, Vol. 13 ›› Issue (09): 815-821.doi: 10.3866/PKU.WHXB19970909

• ARTICLE • Previous Articles     Next Articles

A Possible New Solid Phase Observed from Molecular Dynamics Study of CBr4

Zhu Xiao-Lei,Zhou Zhi-Hua,Lu Wen-Qing,Huang Jin-Fan,Peng Pan-Ying   

  1. Department of Chemistry,Nanjing University,Nanjing 210097
  • Received:1996-11-25 Revised:1997-04-21 Published:1997-09-15
  • Contact: Zhu Xiao-Lei


 A cluster of CBr4 composed of 108 molecules has been examined by molecular dynamics (MD) simulations to analyze the structural, energetic, and kinetic aspects of its phase change. The results showed that the cluster undergoes a change from its low temperature monoclinic phase to a new crystalline phase not yet observed in the bulk when heating, and the phase transition involves both translational and rotational changes.

Key words: Molecular dynamics simulation, CBr4, Phase change