Lee, Jung-Hoon, Bristowe, Nicholas C., Bristowe, Paul D., Cheetham, Anthony K. (2015) Role of hydrogen-bonding and its interplay with octahedral tilting in CH3NH3PbI3. Chemical Communications, 51 (29). pp. 6434-6437. ISSN 1359-7345. (doi:10.1039/C5CC00979K) (KAR id:60255)
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| Official URL http://dx.doi.org/10.1039/C5CC00979K |
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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.
| Item Type: | Article |
|---|---|
| DOI/Identification number: | 10.1039/C5CC00979K |
| Subjects: |
Q Science > QC Physics > QC173.45 Condensed Matter Q Science > QC Physics > QC176 Solid state physics Q Science > QD Chemistry > QD478 Solid State Chemistry Q Science > QD Chemistry > QD473 Physical properties in relation to structure |
| Divisions: | Divisions > Division of Natural Sciences > School of Physical Sciences |
| Depositing User: | Nicholas Bristowe |
| Date Deposited: | 21 Feb 2017 16:06 UTC |
| Last Modified: | 16 Feb 2021 13:43 UTC |
| Resource URI: | https://kar.kent.ac.uk/id/eprint/60255 (The current URI for this page, for reference purposes) |
| Bristowe, Nicholas C.: |  https://orcid.org/0000-0003-1286-8440 |
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