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, Regis Joseph Kline, Martin J. Heeney, Iain A. McCulloch, Aram Amassian, Daniel Acevedo-Feliz, Christopher Knox, Michael Ryan Hansen, Dmytro V. Dudenko, Bradley F. Chmelka, Michael F. Toney, Jean Luc BrédasMichael D. McGehee

Research output: Contribution to journalArticlepeer-review

127 Scopus citations


The molecular packing in a polymer: 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. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Original languageEnglish (US)
Pages (from-to)6071-6079
Number of pages9
JournalAdvanced Materials
Issue number45
StatePublished - Sep 5 2012

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledged KAUST grant number(s): KUS-C1-015-21
Acknowledgements: This work was supported by the Center for Advanced Molecular Photovoltaics (Award No KUS-C1-015-21), made by King Abdullah University of Science and Technology (KAUST). We thank Madhusudhanan Srinivasan and Dina Garatly (KAUST Visualization Center) for help in visualizing the three-dimensional structures and preparing the figures, and Craig Kapfer (KAUST IT), and Dodi Heryadi (KAUST Supercomputing Lab and Noor cluster) for assistance with the molecular-dynamics simulations. We would also like to thank Jonathan Rivnay for performing Warren-Averbach analyses on our materials. The work at UCSB was supported in part by the USARO through the Institute for Collaborative Biotechnologies under contract no. W911NF-09-D-0001. The NMR spectroscopy experiments were conducted in the Central Facilities of the UCSB Materials Research Laboratory supported by the MRSEC program of the US NSF under award no. DMR-0520415. R. G. and N.C.M were supported by a Swiss National Science Foundation and an NSF Fellowship, respectively. M.J.N.J. acknowledges financial support from the Alexander von Humboldt-Foundation through a Feodor Lynen Research Fellowship. Portions of this research were carried out at the Stanford Synchrotron Radiation Lightsource, a national user facility operated by Stanford University on behalf of the US Department of Energy, Office of Basic Energy Sciences. We acknowledge the permission to use the Wxdiff diffraction-image-processing and data-analysis software package by Stefan C. B. Mannsfeld at SSRL ( and important insight on the simulation of X-ray diffraction patterns from conversations with Dag W. Breiby. The authors thank Eric Verploegen for assistance with the He-flow sample chamber at SSRL. Certain commercial equipment, instruments, or materials are identified in this paper to specify the experimental procedures adequately. Such identification is not intended to imply recommendation or endorsement by the National Institute of Standards and Technology, nor is it intended to imply that the materials or equipment identified are necessarily the best available for the purpose.

ASJC Scopus subject areas

  • Mechanics of Materials
  • General Materials Science
  • Mechanical Engineering


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