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

Nichole Cates Miller; Eunkyung Cho; Matthias J. N. Junk; Roman Gysel; Chad Risko; Dongwook Kim; Sean Sweetnam; Chad E. Miller; Lee J. Richter; R. Joseph Kline; Martin Heeney; Iain McCulloch; Aram Amassian; Daniel Acevedo-Feliz; Christopher Knox; Michael Ryan Hansen; Dmytro Dudenko; Bradley F. Chmelka; Michael F. Toney; Jean-Luc Bredas; Michael D. McGehee

doi:10.1002/adma.201202293

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

Journal article

Peer reviewed

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

Nichole Cates Miller, Eunkyung Cho, Matthias J. N. Junk, Roman Gysel, Chad Risko, Dongwook Kim, Sean Sweetnam, Chad E. Miller, Lee J. Richter, R. Joseph Kline, …

Advanced materials (Weinheim), Vol.24(45), pp.6071-6079

27/11/2012

DOI: https://doi.org/10.1002/adma.201202293

PMID: 22949357

Abstract

Chemistry

Chemistry, Multidisciplinary

Chemistry, Physical

Materials Science

Materials Science, Multidisciplinary

Nanoscience & Nanotechnology

Physical Sciences

Physics

Physics, Applied

Physics, Condensed Matter

Science & Technology

Science & Technology - Other Topics

Technology

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.

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Title: Use of X-Ray Diffraction, Molecular Simulations, and Spectroscopy to Determine the Molecular Packing in a Polymer-Fullerene Bimolecular Crystal
Creators - without role: Nichole Cates Miller - Stanford University
Eunkyung Cho - Georgia Institute of Technology
Matthias J. N. Junk - University of California, Santa Barbara
Roman Gysel - Stanford University
Chad Risko - Georgia Institute of Technology
Dongwook Kim - Georgia Institute of Technology
Sean Sweetnam - Stanford University
Chad E. Miller - Stanford University
Lee J. Richter - National Institute of Standards and Technology
R. Joseph Kline - National Institute of Standards and Technology
Martin Heeney - Imperial College London
Iain McCulloch - Imperial College London
Aram Amassian - King Abdullah University of Science and Technology
Daniel Acevedo-Feliz - King Abdullah University of Science and Technology
Christopher Knox - King Abdullah University of Science and Technology
Michael Ryan Hansen - Max Planck Institute for Polymer Research
Dmytro Dudenko - Max Planck Institute for Polymer Research
Bradley F. Chmelka - University of California, Santa Barbara
Michael F. Toney - SLAC National Accelerator Laboratory
Jean-Luc Bredas - Georgia Institute of Technology
Michael D. McGehee - Stanford University
Publication Details: Advanced materials (Weinheim), Vol.24(45), pp.6071-6079
Publisher: Wiley
Number of pages: 10
Grant note: NSF; National Science Foundation (NSF) KUS-C1-015-21 / Center for Advanced Molecular Photovoltaics Swiss National Science Foundation; Swiss National Science Foundation (SNSF) W911NF-09-D-0001 / USARO through the Institute for Collaborative Biotechnologies DMR-0520415 / MRSEC program of the US NSF Alexander von Humboldt-Foundation through a Feodor Lynen Research Fellowship; Alexander von Humboldt Foundation
Identifiers: 9944871908331
Academic Unit: King Abdullah University of Science & Technology
Language: English
Resource Type: Journal article