物理化学学报 >> 1995, Vol. 11 >> Issue (09): 828-830.doi: 10.3866/PKU.WHXB19950913

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C12簇及其碳管烷C12H12的理论研究

曹泽星,田安民   

  1. 湖南师范大学化学系，长沙 410081|四川大学化学系，成都 610064
  • 收稿日期:1994-10-05 修回日期:1994-11-14 发布日期:1995-09-15
  • 通讯作者: 曹泽星

Theoretical Investigations of the Carbon Clusters C12 and Carbon Tube-alkane C12H12

Cao Ze-Xing,An-Min   

  1. Department of Chemsitry,Hunan Normal University,Changsha 410081|Department of Chemistry,Sichuan University,Chengdu 610064
  • Received:1994-10-05 Revised:1994-11-14 Published:1995-09-15
  • Contact: Cao Ze-Xing

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关键词: Ab initio计算, 碳管元素簇, C12和C12H12

Abstract:

Equilibrium structures and stabilities for the carbon cluster C12 and carbon tube-alkane C12H12 were investigated by using of ab initio SCF method at the level of effective core potential 3-21G. Potential energies curves along the layer separation were calculated. The results show that there are two minima on the potential energy curve for C12, and one for C12H12. The process of C12H12 dissociating into 2C6H6 has a high barrier.

Key words: Ab initio calculation, Carbon tube cluster, C12 and C12H12