Use of X-Ray Diffraction, Molecular Simulations, and Spectroscopy to Determine the Molecular Packing in a Polymer-Fullerene Bimolecular Crystal

被引：126

作者：

Miller, Nichole Cates ^{[1
,5
]}

Cho, Eunkyung ^{[2
,3
]}

Junk, Matthias J. N. ^{[4
]}

Gysel, Roman ^{[1
]}

Risko, Chad ^{[2
]}

Kim, Dongwook ^{[2
]}

Sweetnam, Sean ^{[1
]}

Miller, Chad E. ^{[1
]}

Richter, Lee J. ^{[6
]}

Kline, R. Joseph ^{[6
]}

Heeney, Martin ^{[7
]}

McCulloch, Iain ^{[7
]}

Amassian, Aram ^{[8
]}

Acevedo-Feliz, Daniel ^{[9
]}

Knox, Christopher ^{[9
]}

Hansen, Michael Ryan ^{[10
]}

Dudenko, Dmytro ^{[10
]}

Chmelka, Bradley F. ^{[4
]}

Toney, Michael F. ^{[5
]}

Bredas, Jean-Luc ^{[2
]}

McGehee, Michael D. ^{[1
]}

机构：

[1] Stanford Univ, Dept Mat Sci & Engn, Stanford, CA 94305 USA

[2] Georgia Inst Technol, Sch Chem & Biochem, Atlanta, GA 30332 USA

[3] Georgia Inst Technol, Sch Mat Sci & Engn, Atlanta, GA 30332 USA

[4] Univ Calif Santa Barbara, Dept Chem Engn, Santa Barbara, CA 93106 USA

[5] SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA

[6] NIST, Gaithersburg, MD 20899 USA

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

[8] KAUST, Phys Sci & Engn Div, Thuwal 239556900, Saudi Arabia

[9] KAUST, Visualizat Core Lab, Thuwal 239556900, Saudi Arabia

[10] Max Planck Inst Polymer Res, D-55128 Mainz, Germany

来源：

ADVANCED MATERIALS | 2012年 / 24卷 / 45期

基金：

瑞士国家科学基金会;

关键词：

SOLID-STATE NMR; BULK HETEROJUNCTION MATERIALS; SOLAR-CELLS; SEMICONDUCTING POLYMERS; ORGANIC SEMICONDUCTORS; ELECTRON-TRANSFER; CHARGE-TRANSPORT; FILMS; PHOTOVOLTAICS; POLARIZATION;

D O I：

10.1002/adma.201202293

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The molecular packing in a poly mer: fullerene bimolecular crystal is determined using X-ray diffraction (XRD), molecular mechanics (MM) and molecular dynamics (MD) simulations, 2D solid-state NMR spectroscopy, and IR absorption spectroscopy. The conformation of the electron-donating polymer is significantly disrupted by the incorporation of the electron-accepting fullerene molecules, which introduce twists and bends along the polymer backbone and 1D electron-conducting fullerene channels.

引用

页码：6071 / +

页数：10

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