Energetic Disorder in Higher Fullerene Adducts: A Quantum Chemical and Voltammetric Study

被引：87

作者：

Frost, Jarvist Moore ^{[1
]}

Faist, Mark Anton ^{[1
,2
]}

Nelson, Jenny ^{[1
]}

机构：

[1] Univ London Imperial Coll Sci Technol & Med, Dept Phys, London SW7 2AZ, England

[2] Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2BZ, England

来源：

ADVANCED MATERIALS | 2010年 / 22卷 / 43期

基金：

英国工程与自然科学研究理事会;

关键词：

HETEROJUNCTION SOLAR-CELLS; OPEN-CIRCUIT VOLTAGE; LUMO LEVEL; ACCEPTOR;

D O I：

10.1002/adma.201002189

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Predicting Energetic Disorder: A quantum chemical method is used to calculate the LUMO energies of all possible isomers of the bis and tris adducts of the fullerene, [6,6]-phenyl-C61-butyric acid methyl ester (PCBM). The calculated energy level distributions agree well with the observed mean and spread of LUMO energies as determined using solution differential pulse voltammetry (DPV). We propose this method as a powerful tool for the design and functional optimisation of novel fullerenes, as well as other classes of pi-conjugated molecules with multiple isomers. [GRAPHICS] .

引用

页码：4881 / +

页数：5

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