Equilibrium structures and stabilities for the caxbon 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 cur...Equilibrium structures and stabilities for the caxbon 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 Annima on the potential energy cuxve for C12, and one for C12H12. The process of C12H12 dissociating into 2C6H6 has a high barrier.展开更多
文摘Equilibrium structures and stabilities for the caxbon 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 Annima on the potential energy cuxve for C12, and one for C12H12. The process of C12H12 dissociating into 2C6H6 has a high barrier.