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为了研究由四元环和六元环构成的碳多面体(F4F6多面体)的结构和稳定性之间的关系,本文采用密度泛函方法对所有C8~C60之间的F4F6多面体进行了系统的计算研究.结果表明,能量最低的异构体都满足独立四元环原则,能量较低的满足四元环比邻惩罚原则.这两条原则与经典富勒烯所遵循的独立五元环原则和五元环比邻惩罚原则具有同等地位,能够使研究者仅仅从形貌上就可以对碳F4F6多面体的稳定性进行简单高效的判定.结构分析表明,四元环之间共用的顶点的锥化角大于其他顶点的锥化角并决定了相应分子的稳定性.
In order to study the relationship between the structure and stability of carbon polyhedra (F4F6 polyhedron) composed of four-membered ring and six-membered ring, all the F4F6 polyhedrons between C8 and C60 were systematically calculated by using density functional theory The results show that the isomers with the lowest energy all satisfy the principle of independent four - membered ring and the lower energy satisfies the principle of four - membered ring adjacent to each other.These two principles are consistent with the principle of independent five - membered ring followed by classical fullerene and the five - The principle of annihilating orthogonality has the same status and enables researchers to simply and efficiently determine the stability of carbon F4F6 polyhedra from the topography only. Structural analysis shows that the conic angle common to quaternary rings is larger than the others The cone angle of the vertex determines the stability of the corresponding molecule.