Structural trends in hybrid perovskites [Me2NH2]M[HCOO]3 (M = Mn, Fe, Co, Ni, Zn): Computational assessment based on Bader charge analysis

Monica Kosa; Dan Thomas Major

doi:10.1039/c4ce01387e

Structural trends in hybrid perovskites [Me₂NH₂]M[HCOO]₃ (M = Mn, Fe, Co, Ni, Zn): Computational assessment based on Bader charge analysis

Monica Kosa, Dan Thomas Major

Bar-Ilan University

Research output: Contribution to journal › Article › peer-review

Abstract

Topological analysis of the electron density of hybrid perovskites with different transition metal atoms indicates that the variation in the cell size depends on the extent of charge transfer from metal to oxygen rather than on the identity of the transition metal atom alone. The metal-oxygen interaction is less polarized and thus a greater covalent vs. ionic contribution is expected along the first row transition metal series.

Original language	English
Pages (from-to)	295-298
Number of pages	4
Journal	CrystEngComm
Volume	17
Issue number	2
DOIs	https://doi.org/10.1039/c4ce01387e
State	Published - 14 Jan 2015

All Science Journal Classification (ASJC) codes

General Chemistry
General Materials Science
Condensed Matter Physics

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10.1039/c4ce01387e

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title = "Structural trends in hybrid perovskites [Me2NH2]M[HCOO]3 (M = Mn, Fe, Co, Ni, Zn): Computational assessment based on Bader charge analysis",

abstract = "Topological analysis of the electron density of hybrid perovskites with different transition metal atoms indicates that the variation in the cell size depends on the extent of charge transfer from metal to oxygen rather than on the identity of the transition metal atom alone. The metal-oxygen interaction is less polarized and thus a greater covalent vs. ionic contribution is expected along the first row transition metal series.",

author = "Monica Kosa and Major, \{Dan Thomas\}",

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year = "2015",

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doi = "10.1039/c4ce01387e",

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Y1 - 2015/1/14

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AB - Topological analysis of the electron density of hybrid perovskites with different transition metal atoms indicates that the variation in the cell size depends on the extent of charge transfer from metal to oxygen rather than on the identity of the transition metal atom alone. The metal-oxygen interaction is less polarized and thus a greater covalent vs. ionic contribution is expected along the first row transition metal series.

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DO - 10.1039/c4ce01387e

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Structural trends in hybrid perovskites [Me₂NH₂]M[HCOO]₃ (M = Mn, Fe, Co, Ni, Zn): Computational assessment based on Bader charge analysis

Abstract

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