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Disclosing the Structural, Electronic, Magnetic, and Morphological Properties of CuMnO2: A Unified Experimental and Theoretical Approach
journal contribution
posted on 2020-02-25, 21:14 authored by A. A. G. Santiago, R. L. Tranquilin, M. C. Oliveira, R. A. P. Ribeiro, S. R. de Lazaro, M. A. Correa, F. Bohn, E. Longo, F. V. Motta, M. R. D. BomioPrecise
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.
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alternative wayWulff construction analysesCuMnO 2 surfacesnanoplate-like morphologydensity distributionTheoretical ApproachCuMnO 2 nanoparticlesenergy-level band diagramMorphological PropertiesMnO 6FE-SEMfirst-principle quantumCuMnO 2 materialElectronic structureDFT levelmicrowave-assisted hydrothermal methodcrednerite-type CuMnO 2 nanoparticlesCuMnO 2
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