Role of hydrogen-bonding and its interplay with octahedral tilting in CH3NH3PbI3
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Published version
Author(s)
Lee, J-H
Bristowe, NC
Bristowe, PD
Cheetham, AK
Type
Journal Article
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.
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.
Date Issued
2015-03-05
Date Acceptance
2015-03-05
Citation
Chemical Communications, 2015, 51 (29), pp.6434-6437
ISSN
1364-548X
Publisher
Royal Society of Chemistry
Start Page
6434
End Page
6437
Journal / Book Title
Chemical Communications
Volume
51
Issue
29
Copyright Statement
This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. This journal is © The Royal Society of Chemistry 2015
License URL
Subjects
Science & Technology
Physical Sciences
Chemistry, Multidisciplinary
Chemistry
BRILLOUIN-ZONE INTEGRATIONS
AUGMENTED-WAVE METHOD
LEAD IODIDE
CRYSTAL-CHEMISTRY
PEROVSKITES
1ST-PRINCIPLES
PRESSURE
DYNAMICS
PROGRAM
HALIDES
Publication Status
Published