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Tuning Electronic and Magnetic Properties of Mn-mullite Oxide Sub-nanoclusters via MnOn Polyhedron Units

Abstract

Ternary oxide nano-clusters in regards to unary metallic and binary ones potentially exhibit more exotic properties due to their higher stoichiometric flexibility in addition to cluster size variations. Here, combining with structural searching scheme CLAPSO, we build up a series of Mn-mullite oxide clusters (SmxMnyOz)n {(xyz)=(125);(115); n=1-4,8} prior to the investigation of their the geometric and electronic structures via first-principles calculations. In small size regime (n<4), (SmxMnyOz)n prefer nonstoichiometric (Sm1Mn1O5)n phase composing of nonmagnetic MnO4 tetrahedrons. When n≧4, the clusters tend to develop as stoichiometric (Sm1Mn2O5)n species including magnetic MnOn polyhedrons and Mn-Mn dimers which contribute 3d-orbitals (dz2 and/or dx2-y2) around the Fermi levels. The different magnetic behaviors of the nonstoichiometric and stoichiometric species originate from the distinct couplings of the MnOn polyhedronal units, wherein the Mn atoms experience different ligand fields and thus display different spin states. Such findings enable one to tune the electronic properties and the potential applications in heterogeneous catalysis, electrochemical catalysis, and the related fields via engineering of cluster size and stoichiometry.

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Publication details

The article was received on 24 Mar 2018, accepted on 18 May 2018 and first published on 18 May 2018


Article type: Paper
DOI: 10.1039/C8CP01910J
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Tuning Electronic and Magnetic Properties of Mn-mullite Oxide Sub-nanoclusters via MnOn Polyhedron Units

    H. Li, K. Cho, S. Li and W. Wang, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP01910J

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