Role of hydrogen-bonding and its interplay with octahedral tilting in CH3NH3PbI3

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Lee, Jung-Hoon; Bristowe, Nicholas C.; Bristowe, Paul D.; Cheetham, Anthony K.;
(2015)
  • Publisher: Royal Society of Chemistry
  • Related identifiers: doi: 10.1039/C5CC00979K
  • Subject: Chemistry | PEROVSKITES | 1ST-PRINCIPLES | AUGMENTED-WAVE METHOD | LEAD IODIDE | PRESSURE | PROGRAM | HALIDES | 11000/12 | 11000/13 | 11000/11 | Chemistry, Multidisciplinary | DYNAMICS | Physical Sciences | Science & Technology | BRILLOUIN-ZONE INTEGRATIONS | QD473 | CRYSTAL-CHEMISTRY

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 coordinate... View more
  • References (1)

    As a way of visualising the hydrogen-bonding in o-MAPbI3, we present in Fig. 4 the non-covalent interaction isosurfaces calculated using the Critic2 code26,27 for the ground-state and

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