Disclosing the structural, electronic, magnetic, and morphological properties of CuMnO2: a unified experimental and theoretical approach

Precise control of the overall performance for solid-state materials is associated with morphological modulations which provide an alternative way to the rational design based on understanding the corresponding electronic structures of the exposed surfaces. Experimental and theoretical efforts were...

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Principais autores: Santiago, Anderson de Azevedo Gomes, Tranquilin, Ricardo Luis, Oliveira, Marisa Carvalho de, Ribeiro, Renan Augusto Pontes, Lazaro, Sérgio Ricardo de, Corrêa, Marcio Assolin, Bohn, Felipe, Silva, Elson Longo da, Motta, Fabiana Villela da, Delmonte, Maurício Roberto Bomio
Formato: article
Idioma:English
Publicado em: American Chemical Society
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Disclosing
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spelling ri-123456789-408432021-09-30T11:59:20Z Disclosing the structural, electronic, magnetic, and morphological properties of CuMnO2: a unified experimental and theoretical approach Santiago, Anderson de Azevedo Gomes Tranquilin, Ricardo Luis Oliveira, Marisa Carvalho de Ribeiro, Renan Augusto Pontes Lazaro, Sérgio Ricardo de Corrêa, Marcio Assolin Bohn, Felipe Silva, Elson Longo da Motta, Fabiana Villela da Delmonte, Maurício Roberto Bomio Disclosing Precise control of the overall performance for solid-state materials is associated with morphological modulations which provide an alternative way to the rational design based on understanding the corresponding electronic structures of the exposed surfaces. Experimental and theoretical efforts were combined herein to elucidate the structural−property relationship of CuMnO2 nanoparticles from different morphologies. The microwave-assisted hydrothermal method was employed to synthesize these crystals with different morphologies, while first-principle quantum mechanical calculations were performed at the DFT level to obtain the structural, electronic, and magnetic properties of CuMnO2 surfaces. Our structural results have confirmed a monoclinic structure for crednerite-type CuMnO2 nanoparticles described by the Jahn−Teller-distorted octahedral [MnO6] clusters, which are connected by linear 2-fold [CuO2]. FE-SEM images combined with Wulff construction analyses indicated that CuMnO2 nanoparticles adopt a hexagonal nanoplate-like morphology which can enclose a major extent of the (100) surface with contributions from (101), (110), and (111) surfaces. Electronic structure and magnetic characterizations were discussed by the role of the corresponding electronic states of exposed surfaces which control the energy-level band diagram and spin density distribution. These results extend our fundamental understanding of the atomic processes which underpin the morphological modulations of the CuMnO2 material, thus creating a new path to obtain selected nanoparticles with desirable properties which optimize their applications 2021-09-30T11:59:19Z 2021-09-30T11:59:19Z 2020-02-14 article SANTIAGO, A. A. G.; TRANQUILIN, R. L.; OLIVEIRA, M. C.; RIBEIRO, R. A. P.; LAZARO, S. R. de; CORREA, M. A.; BOHN, F.; LONGO, E.; MOTTA, F. V.; BOMIO, M. R. D.. Disclosing the Structural, Electronic, Magnetic, and Morphological Properties of CuMnO2: a unified experimental and theoretical approach. The Journal Of Physical Chemistry C, [S.L.], v. 124, n. 9, p. 5378-5388, 14 fev. 2020. Disponível em: https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.0c00198. Acesso em: 20 abr. 2021. http://dx.doi.org/10.1021/acs.jpcc.0c00198. 1932-7455 1932-7447 https://repositorio.ufrn.br/handle/123456789/40843 10.1021/acs.jpcc.0c00198 en Attribution 3.0 Brazil http://creativecommons.org/licenses/by/3.0/br/ application/pdf American Chemical Society
institution Repositório Institucional
collection RI - UFRN
language English
topic Disclosing
spellingShingle Disclosing
Santiago, Anderson de Azevedo Gomes
Tranquilin, Ricardo Luis
Oliveira, Marisa Carvalho de
Ribeiro, Renan Augusto Pontes
Lazaro, Sérgio Ricardo de
Corrêa, Marcio Assolin
Bohn, Felipe
Silva, Elson Longo da
Motta, Fabiana Villela da
Delmonte, Maurício Roberto Bomio
Disclosing the structural, electronic, magnetic, and morphological properties of CuMnO2: a unified experimental and theoretical approach
description Precise control of the overall performance for solid-state materials is associated with morphological modulations which provide an alternative way to the rational design based on understanding the corresponding electronic structures of the exposed surfaces. Experimental and theoretical efforts were combined herein to elucidate the structural−property relationship of CuMnO2 nanoparticles from different morphologies. The microwave-assisted hydrothermal method was employed to synthesize these crystals with different morphologies, while first-principle quantum mechanical calculations were performed at the DFT level to obtain the structural, electronic, and magnetic properties of CuMnO2 surfaces. Our structural results have confirmed a monoclinic structure for crednerite-type CuMnO2 nanoparticles described by the Jahn−Teller-distorted octahedral [MnO6] clusters, which are connected by linear 2-fold [CuO2]. FE-SEM images combined with Wulff construction analyses indicated that CuMnO2 nanoparticles adopt a hexagonal nanoplate-like morphology which can enclose a major extent of the (100) surface with contributions from (101), (110), and (111) surfaces. Electronic structure and magnetic characterizations were discussed by the role of the corresponding electronic states of exposed surfaces which control the energy-level band diagram and spin density distribution. These results extend our fundamental understanding of the atomic processes which underpin the morphological modulations of the CuMnO2 material, thus creating a new path to obtain selected nanoparticles with desirable properties which optimize their applications
format article
author Santiago, Anderson de Azevedo Gomes
Tranquilin, Ricardo Luis
Oliveira, Marisa Carvalho de
Ribeiro, Renan Augusto Pontes
Lazaro, Sérgio Ricardo de
Corrêa, Marcio Assolin
Bohn, Felipe
Silva, Elson Longo da
Motta, Fabiana Villela da
Delmonte, Maurício Roberto Bomio
author_facet Santiago, Anderson de Azevedo Gomes
Tranquilin, Ricardo Luis
Oliveira, Marisa Carvalho de
Ribeiro, Renan Augusto Pontes
Lazaro, Sérgio Ricardo de
Corrêa, Marcio Assolin
Bohn, Felipe
Silva, Elson Longo da
Motta, Fabiana Villela da
Delmonte, Maurício Roberto Bomio
author_sort Santiago, Anderson de Azevedo Gomes
title Disclosing the structural, electronic, magnetic, and morphological properties of CuMnO2: a unified experimental and theoretical approach
title_short Disclosing the structural, electronic, magnetic, and morphological properties of CuMnO2: a unified experimental and theoretical approach
title_full Disclosing the structural, electronic, magnetic, and morphological properties of CuMnO2: a unified experimental and theoretical approach
title_fullStr Disclosing the structural, electronic, magnetic, and morphological properties of CuMnO2: a unified experimental and theoretical approach
title_full_unstemmed Disclosing the structural, electronic, magnetic, and morphological properties of CuMnO2: a unified experimental and theoretical approach
title_sort disclosing the structural, electronic, magnetic, and morphological properties of cumno2: a unified experimental and theoretical approach
publisher American Chemical Society
publishDate 2021
url https://repositorio.ufrn.br/handle/123456789/40843
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