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https://doi.org/10.1039/c5cc00979k
| Title: | Role of hydrogen-bonding and its interplay with octahedral tilting in CH3NH3PbI3 | Authors: | Lee, J.-H Bristowe, N.C Bristowe, P.D Cheetham, A.K |
Keywords: | hydrogen methylammonium perovskite Article crystal structure dynamics hydrogen bond neutron diffraction tilting |
Issue Date: | 2015 | Publisher: | Royal Society of Chemistry | Citation: | Lee, J.-H, Bristowe, N.C, Bristowe, P.D, Cheetham, A.K (2015). Role of hydrogen-bonding and its interplay with octahedral tilting in CH3NH3PbI3. Chemical Communications 51 (29) : 6434-6437. ScholarBank@NUS Repository. https://doi.org/10.1039/c5cc00979k | Rights: | Attribution 4.0 International | Abstract: | First principles calculations on the hybrid perovskite CH3NH3PbI3 predict strong hydrogen-bonding which influences the structure and dynamics of the methylammonium cation and reveal its interaction with the tilting of the PbI6 octahedra. The calculated atomic coordinates are in excellent agreement with neutron diffraction results. © The Royal Society of Chemistry 2015. | Source Title: | Chemical Communications | URI: | https://scholarbank.nus.edu.sg/handle/10635/179664 | ISSN: | 1359-7345 | DOI: | 10.1039/c5cc00979k | Rights: | Attribution 4.0 International |
| Appears in Collections: | Staff Publications Elements |
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