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Abstract:

In this work we present a systematic computational study of the structural and magnetic properties of a layered family of Co(II) hydroxichlorides, obeying to the general formula Co(OH)2-xClx(H2O)y. This solid contains both octahedral and tetrahedral cobalt ions, displaying a complex magnetic order arising from the particular coupling between the two kinds of metallic centers. Here, supercells representing concentrations of 12, 20, and 40% of tetrahedral sites were modeled consistently with the compositions reported experimentally. Our simulations show that the two types of cobalt ions tend to couple antiferromagnetically, giving rise to a net magnetic moment slightly out of the plane of the layers. The band gap reaches its minimum value of 1.4 eV for the most diluted fraction of tetrahedral Co(II) sites, going up to 2.2 eV when the content is 40%. Moreover, our results suggest that the presence of interlayer water stabilizes the material and at the same time strongly modifies the electronic environment of tetrahedral Co(II), leading to a further drop of the band gap. To our knowledge, this is the first theoretical investigation of this material. © 2018 American Chemical Society.

Registro:

Documento: Artículo
Título:Interplay of Coordination Environment and Magnetic Behavior of Layered Co(II) Hydroxichlorides: A DFT+U Study
Autor:Hunt, D.; Jobbagy, M.; Scherlis, D.A.
Filiación:Departamento de Física de la Materia Condensada, GIyA, CACCNEA, Instituto de Nanociencia y Nanotecnologĺa, CNEA-CONICET, 1650 San Martin, Buenos Aires, B1650, Argentina
Departamento de Quimica Inorganica, Analitica y Quimica Fisica/INQUIMAE, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. II, Buenos Aires, C1428EHA, Argentina
Año:2018
Volumen:57
Número:9
Página de inicio:4989
Página de fin:4996
DOI: http://dx.doi.org/10.1021/acs.inorgchem.7b03231
Título revista:Inorganic Chemistry
Título revista abreviado:Inorg. Chem.
ISSN:00201669
CODEN:INOCA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00201669_v57_n9_p4989_Hunt

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Citas:

---------- APA ----------
Hunt, D., Jobbagy, M. & Scherlis, D.A. (2018) . Interplay of Coordination Environment and Magnetic Behavior of Layered Co(II) Hydroxichlorides: A DFT+U Study. Inorganic Chemistry, 57(9), 4989-4996.
http://dx.doi.org/10.1021/acs.inorgchem.7b03231
---------- CHICAGO ----------
Hunt, D., Jobbagy, M., Scherlis, D.A. "Interplay of Coordination Environment and Magnetic Behavior of Layered Co(II) Hydroxichlorides: A DFT+U Study" . Inorganic Chemistry 57, no. 9 (2018) : 4989-4996.
http://dx.doi.org/10.1021/acs.inorgchem.7b03231
---------- MLA ----------
Hunt, D., Jobbagy, M., Scherlis, D.A. "Interplay of Coordination Environment and Magnetic Behavior of Layered Co(II) Hydroxichlorides: A DFT+U Study" . Inorganic Chemistry, vol. 57, no. 9, 2018, pp. 4989-4996.
http://dx.doi.org/10.1021/acs.inorgchem.7b03231
---------- VANCOUVER ----------
Hunt, D., Jobbagy, M., Scherlis, D.A. Interplay of Coordination Environment and Magnetic Behavior of Layered Co(II) Hydroxichlorides: A DFT+U Study. Inorg. Chem. 2018;57(9):4989-4996.
http://dx.doi.org/10.1021/acs.inorgchem.7b03231