Localacsmtg

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Local ACS Meeting Presentation

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  • Localacsmtg

    1. 1. Solid-State NMR, X-ray, and Neutron Diffraction Study of Structural Phase Transitions involved in the Crystal Melting of CuAlCl 4 Stan Toporek , Amanda Josey, Luming Peng, Clare P. Grey and James D. Martin Contribution from Departments of Chemistry, North Carolina State University, Raleigh, NC State University of New York at Stony Brook, Stony Brook, NY, Brookhaven National Laboratory, Upton, NY and Argonne National Laboratory, Argonne, IL NCSU
    2. 2. CuAlCl 4 , a ZnCl 2 -type Network?  -ZnCl 2 , ccp  -CuAlCl 4 , ccp NCSU
    3. 3. Liquid CuAlCl 4 8 10 6 4 2 Q (Å -1 ) S(Q) (barns) 2 4 6 8 G(R) (barns) r ( Å) NCSU CuCl 1.0 0.5 1.5 AlCl 3 1.0 0.5 1.5 ZnCl 2 1.0 0.5 1.5 1.5 ZnCl 2 0.5 CuCl 1.5 0.5 CuAlCl 4 1.5 0.5 AlCl 3 1.5 0.5 CuAlCl 4 1.0 0.5 1.5
    4. 4. 63 Cu NMR of CuAlCl 4 NCSU
    5. 5. Quadrupolar Coupling Constant NCSU
    6. 6. GSAS Analysis of Synchrotron X-ray Temperature Study NCSU
    7. 7. GSAS Analysis of Synchrotron X-ray Temperature Study NCSU
    8. 8. GSAS Analysis of Synchrotron X-ray Temperature Study NCSU
    9. 9. 63 Cu NMR of CuAlCl 4 NCSU
    10. 10. 63 Cu NMR of CuAlCl 4 NCSU
    11. 11. Gibbs Free Energy from Two-Site Exchange Model NCSU
    12. 12. CuAlCl 4 melting to a SiSe 2 -type Network Based on the Two-site exchange model for NMR shifts Neutron data showed a pair correlation of 2.95 Å in the melt Corner-shared Edge-shared NCSU 3.7 Å  -CuAlCl 4 ~2.76 Å “  “ -CuAlCl4 Possible New Phase 
    13. 13. Future Work <ul><li>Continued Synchrotron X-ray temperature studies around the melt point </li></ul><ul><li>Low Temperature SS-NMR studies to show low limit of chemical shift </li></ul><ul><li>Refine model of melt structure to fit neutron data </li></ul>NCSU
    14. 14. Acknowledgments Funding National Labs Many thanks to: Dr. Jim Martin Dr. Jaap Folmer and the Martin Group members Dr. Clare P. Grey and Luming Peng, SUNY for NMR Dr. Elaine Dimasi (X6B) and Dr. Jon Hanson (X7B), BNL NCSU
    15. 15. NCSU

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