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使用B3LYP/6-31G(d)方法对有机太阳电池中作为电子受体材料的富勒烯衍生物苯基C71-丁酸甲酯([70]PCBM)的同分异构体进行了计算.PCBM与C70通过六元环和六元环共用的CC双键加成得到的产物是热力学控制产物;通过五元环和六元环共用的C—C键加成得到的产物则是动力学控制产物.[70]PCBM与C70的第一绝热电子亲和势很接近.PCBM对前线轨道贡献很小,[70]PCBM的最高占据分子轨道和最低未占据分子轨道(LUMO)的电子云主要分布在C70笼上.PCBM提升了C70的LUMO能级水平,有利于提高太阳电池的光电转换效率.自然布居分析表明,PCBM与C70之间没有发生显著的电荷转移.所有的性质研究表明,PCBM基团并不涉及电池光电转换过程,但在调整C70能级水平提高光电转换效率中发挥了重要作用.
Isomers of phenyl C71-butyric acid methyl ester ([70] PCBM), a fullerene derivative, as electron acceptor material in organic solar cells were calculated using the B3LYP / 6-31G (d) method. PCBM and C70 through six-membered ring and six-membered ring common CC double bond product obtained by thermodynamic control products; through the five-membered ring and six-membered ring common C-C bond products obtained is kinetic control [70] The first adiabatic electron affinities of PCBM and C70 are very close, and the contribution of PCBM to the frontier orbits is small, [70] The distribution of the highest occupied molecular orbital and the lowest unoccupied molecular orbital (LUMO) PCB on the C70.PCBM enhances the LUMO level of C70 level, which is conducive to improve the photoelectric conversion efficiency of solar cells.Natural population analysis shows that there is no significant charge transfer between PCBM and C70.All the properties of the study show that PCBM Group does not involve the battery photoelectric conversion process, but in the level of C70 to adjust the level to improve the photoelectric conversion efficiency has played an important role.