The DOI matches its Crossref record; 32 of the 32 references it cites were found in a registry or an index.
How Strong Is the Hydrogen Bond in Hybrid Perovskites?
Open accessAbstract
Abstract Hybrid organic–inorganic perovskites represent a special class of metal–organic framework where a molecular cation is encased in an anionic cage. The molecule–cage interaction influences phase stability, phase transformations, and the molecular dynamics. We examine the hydrogen bonding in four AmBX3 formate perovskites: [Am]Zn(HCOO)3, with Am+ = hydrazinium (NH2NH3+), guanidinium (C(NH2)3+), dimethylammonium (CH3)2NH2+, and azetidinium (CH2)3NH2+. We develop a scheme to quantify the strength of hydrogen bonding in these systems from first-principles, which separates the electrostatic interactions between the amine (Am+) and the BX3– cage. The hydrogen-bonding strengths of formate perovskites range from 0.36 to 1.40 eV/cation (8–32 kcalmol–1). Complementary solid-state nuclear magnetic resonance spectroscopy confirms that strong hydrogen bonding hinders cation mobility. Application of the procedure to hybrid lead halide perovskites (X = Cl, Br, I, Am+ = CH3NH3+, CH(NH2)2+) shows that these compounds have significantly weaker hydrogen-bonding energies of 0.09 to 0.27 eV/cation (2–6 kcalmol–1), correlating with lower order–disorder transition temperatures.
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Metadata
- Authors
- Svane, K. L., Forse, A. C., Grey, C. P., Kieslich, G., Cheetham, A. K., Walsh, A., & Butler, K. T.
- Venue
- The Journal of Physical Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2017-12-11
- Volume
- 8
- Issue
- 24
- Pages
- 6154-6159
- ISSN
- 1948-7185 (ISSN-L)
- OpenAlex
- W2771687433
- Cited by
- 256
- References
- 32
- FWCI
- 7.16
- Type
- journal article
- Language
- en
- Open access
- hybrid
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