Acta Phys. -Chim. Sin. ›› 1995, Vol. 11 ›› Issue (09): 828-830.doi: 10.3866/PKU.WHXB19950913

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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
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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