Lennard-Jones Centre for Computational Materials Science

Role of hydrogen-bonding and its interplay with octahedral tilting in CH<inf>3</inf>NH<inf>3</inf>PbI<inf>3</inf>

Lee, JH and Bristowe, NC and Bristowe, PD and Cheetham, AK (2015) Role of hydrogen-bonding and its interplay with octahedral tilting in CH<inf>3</inf>NH<inf>3</inf>PbI<inf>3</inf>. Chemical Communications, 51. pp. 6434-6437. ISSN 1359-7345

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Abstract

© The Royal Society of Chemistry 2015. 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
Subjects: UNSPECIFIED
Divisions: UNSPECIFIED
Depositing User: Unnamed user with email sms67@eng.cam.ac.uk
Date Deposited: 23 Mar 2015 08:45
Last Modified: 21 Jan 2021 05:51
DOI: 10.1039/c5cc00979k

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