Electronic transitions in layered hydroxides: Consequences of trigonal distortion of octahedral symmetry

K. Jayanthi; Kashifa Fazl-Ur-Rahman; P. Vishnu Kamath; Ganga Periyasamy

doi:10.1016/j.saa.2020.118192

Electronic transitions in layered hydroxides: Consequences of trigonal distortion of octahedral symmetry

K. Jayanthi, Kashifa Fazl-Ur-Rahman, P. Vishnu Kamath, Ganga Periyasamy

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Abstract

This work describes the assignment of the electronic spectra of metal ions in D_3d coordination symmetry. Layered hydroxides are a class of materials that host transition metal ions such as Ni²⁺, Co²⁺, and Cr³⁺ in D_3d coordination symmetry. The electronic spectra of these ions in the layered hydroxides exhibit significant fine structure which is assigned to transitions arising from D_3d coordination symmetry. Towards this end, the correlation diagrams- complete or partial, and the resultant Tanabe-Sugano like diagrams for D_3d symmetry are obtained from first principles and supported by DFT based computations. The approach engendered here helps in better understanding of the electronic transitions arising due to lower symmetry.

Original language	English
Article number	118192
Journal	Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Volume	233
DOIs	https://doi.org/10.1016/j.saa.2020.118192
State	Published - Jun 5 2020

Funding

K. J. thanks the Council for Scientific and Industrial Research ( CSIR ), Government of India (GOI) for the award of a Senior Research Fellowship. K. F. thanks the Department of Science and Technology (DST), GOI, for the award of Innovation in Science Pursuit for Inspired Research (INSPIRE) Fellowship. P. V. K. thanks the DST , GOI for financial support. G. P. is grateful for the financial support from Department of Science and Technology -Promotion of University Research and Scientific Excellence (DST-PURSE), GOI. K. J. thanks the Council for Scientific and Industrial Research (CSIR), Government of India (GOI) for the award of a Senior Research Fellowship. K. F. thanks the Department of Science and Technology (DST), GOI, for the award of Innovation in Science Pursuit for Inspired Research (INSPIRE) Fellowship. P. V. K. thanks the DST, GOI for financial support. G. P. is grateful for the financial support from Department of Science and Technology-Promotion of University Research and Scientific Excellence (DST-PURSE), GOI.

Keywords

Correlation diagram
DFT
Octahedral symmetry
Tanabe-Sugano like diagram
Trigonal distortion

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abstract = "This work describes the assignment of the electronic spectra of metal ions in D3d coordination symmetry. Layered hydroxides are a class of materials that host transition metal ions such as Ni2+, Co2+, and Cr3+ in D3d coordination symmetry. The electronic spectra of these ions in the layered hydroxides exhibit significant fine structure which is assigned to transitions arising from D3d coordination symmetry. Towards this end, the correlation diagrams- complete or partial, and the resultant Tanabe-Sugano like diagrams for D3d symmetry are obtained from first principles and supported by DFT based computations. The approach engendered here helps in better understanding of the electronic transitions arising due to lower symmetry.",

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AB - This work describes the assignment of the electronic spectra of metal ions in D3d coordination symmetry. Layered hydroxides are a class of materials that host transition metal ions such as Ni2+, Co2+, and Cr3+ in D3d coordination symmetry. The electronic spectra of these ions in the layered hydroxides exhibit significant fine structure which is assigned to transitions arising from D3d coordination symmetry. Towards this end, the correlation diagrams- complete or partial, and the resultant Tanabe-Sugano like diagrams for D3d symmetry are obtained from first principles and supported by DFT based computations. The approach engendered here helps in better understanding of the electronic transitions arising due to lower symmetry.

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Electronic transitions in layered hydroxides: Consequences of trigonal distortion of octahedral symmetry

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Keywords

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