Use of X-ray diffraction, molecular simulations, and spectroscopy to determine the molecular packing in a polymer-fullerene bimolecular crystal

Handle URI:
http://hdl.handle.net/10754/562321
Title:
Use of X-ray diffraction, molecular simulations, and spectroscopy to determine the molecular packing in a polymer-fullerene bimolecular crystal
Authors:
Miller, Nichole Cates; Cho, Eunkyung; Junk, Matthias J N; Gysel, Roman; Risko, Chad; Kim, Dongwook; Sweetnam, Sean; Miller, Chad E.; Richter, Lee J.; Kline, Regis Joseph; Heeney, Martin J.; McCulloch, Iain A.; Amassian, Aram ( 0000-0002-5734-1194 ) ; Acevedo-Feliz, Daniel; Knox, Christopher; Hansen, Michael Ryan; Dudenko, Dmytro V.; Chmelka, Bradley F.; Toney, Michael F.; Brédas, Jean Luc; McGehee, Michael D.
Abstract:
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; KAUST Visualization Laboratory (KVL); Materials Science and Engineering Program; Solar and Photovoltaic Engineering Research Center (SPERC); Organic Electronics and Photovoltaics Group
Publisher:
Wiley-Blackwell
Journal:
Advanced Materials
Issue Date:
5-Sep-2012
DOI:
10.1002/adma.201202293
PubMed ID:
22949357
Type:
Article
ISSN:
09359648
Sponsors:
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 (http://code.google.com/p/wxdiff) 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.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Solar and Photovoltaic Engineering Research Center (SPERC); KAUST Visualization Laboratory (KVL)

Full metadata record

DC FieldValue Language
dc.contributor.authorMiller, Nichole Catesen
dc.contributor.authorCho, Eunkyungen
dc.contributor.authorJunk, Matthias J Nen
dc.contributor.authorGysel, Romanen
dc.contributor.authorRisko, Chaden
dc.contributor.authorKim, Dongwooken
dc.contributor.authorSweetnam, Seanen
dc.contributor.authorMiller, Chad E.en
dc.contributor.authorRichter, Lee J.en
dc.contributor.authorKline, Regis Josephen
dc.contributor.authorHeeney, Martin J.en
dc.contributor.authorMcCulloch, Iain A.en
dc.contributor.authorAmassian, Aramen
dc.contributor.authorAcevedo-Feliz, Danielen
dc.contributor.authorKnox, Christopheren
dc.contributor.authorHansen, Michael Ryanen
dc.contributor.authorDudenko, Dmytro V.en
dc.contributor.authorChmelka, Bradley F.en
dc.contributor.authorToney, Michael F.en
dc.contributor.authorBrédas, Jean Lucen
dc.contributor.authorMcGehee, Michael D.en
dc.date.accessioned2015-08-03T10:00:48Zen
dc.date.available2015-08-03T10:00:48Zen
dc.date.issued2012-09-05en
dc.identifier.issn09359648en
dc.identifier.pmid22949357en
dc.identifier.doi10.1002/adma.201202293en
dc.identifier.urihttp://hdl.handle.net/10754/562321en
dc.description.abstractThe 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.en
dc.description.sponsorshipThis 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 (http://code.google.com/p/wxdiff) 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.en
dc.publisherWiley-Blackwellen
dc.subjectmolecular mechanicsen
dc.subjectmolecular structuresen
dc.subjectnuclear magnetic resonanceen
dc.subjectorganic photovoltaicsen
dc.subjectX-ray diffractionen
dc.titleUse of X-ray diffraction, molecular simulations, and spectroscopy to determine the molecular packing in a polymer-fullerene bimolecular crystalen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentKAUST Visualization Laboratory (KVL)en
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentSolar and Photovoltaic Engineering Research Center (SPERC)en
dc.contributor.departmentOrganic Electronics and Photovoltaics Groupen
dc.identifier.journalAdvanced Materialsen
dc.contributor.institutionDepartment of Materials Science and Engineering, Stanford University, Stanford, CA 94305, United Statesen
dc.contributor.institutionSchool of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332, United Statesen
dc.contributor.institutionSchool of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, GA 30332, United Statesen
dc.contributor.institutionDepartment of Chemical Engineering, University of California, Santa Barbara, Santa Barbara, CA 93106, United Statesen
dc.contributor.institutionStanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Menlo Park, CA 94025, United Statesen
dc.contributor.institutionNational Institute of Standards and Technology, Gaithersburg, MD 20899, United Statesen
dc.contributor.institutionDepartment of Chemistry, Imperial College London, London SW7 2AZ, United Kingdomen
dc.contributor.institutionMax Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germanyen
kaust.authorAmassian, Aramen
kaust.authorAcevedo-Feliz, Danielen
kaust.authorKnox, Christopheren
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