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Citation: Cao Ze-Xing, . Theoretical Investigations of the Carbon Clusters C₁₂ and Carbon Tube-alkane C₁₂H₁₂[J]. Acta Physico-Chimica Sinica, ;1995, 11(09): 828-830. doi: 10.3866/PKU.WHXB19950913 shu

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

Cao Ze-Xing ,

1.
Department of Chemsitry,Hunan Normal University,Changsha 410081

Received Date: 5 October 1994
Available Online: 15 September 1995

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.
- Ab initio calculation,
- Carbon tube cluster,
- C₁₂ and C₁₂H₁₂
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Theoretical Investigations of the Carbon Clusters C12 and Carbon Tube-alkane C12H12

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通讯作者: 陈斌, bchen63@163.com

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