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富勒烯和卟啉或金属卟啉通过非键相互作用形成超分子复合物。应用PBE密度泛函方法,对C60与卟啉或金属(锌,镉,汞)卟啉复合物进行几何结构优化。计算出结合能△Eint在-12.0--16.0 kcal/mol之间,对相互作用能进行了能量分解,结果表明静电相互作用能占主导;并探讨了相对论效应对其相互作用的影响;分析了富勒烯和卟啉或金属卟啉之间的电荷转移问题。进一步对其相互作用的本质进行了解释。
Fullerenes and porphyrins or metalloporphyrins form supramolecular complexes through non-bonding interactions. The PBE density functional method was used to optimize the geometrical structure of the porphyrin complexes of C60 with porphyrin or metal (zinc, cadmium, mercury). The calculated energy of binding energy △ Eint is between -12.0 and -16.0 kcal / mol, and the energy of the interaction energy is decomposed. The results show that the electrostatic interaction can dominate; and the influence of the relativistic effect on the interaction is discussed. Charge transfer between fullerenes and porphyrins or metalloporphyrins. Further explain the nature of their interaction.