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Issue 9, 2015
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Systematic theoretical investigation of geometries, stabilities and magnetic properties of iron oxide clusters (FeO)nμ (n = 1–8, μ = 0, ±1): insights and perspectives

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Abstract

The structural properties of neutral and charged (FeO)nμ (n = 1–8, μ = 0, ±1) clusters have been studied using an unbiased CALYPSO structure searching method. As a first step, an unbiased search relying on several structurally different initial clusters has been undertaken. Subsequently, geometry optimization by means of density-functional theory with the Perdew and Wang (PW91) exchange–correlation functional is carried out to determine the relative stability of various candidates for low-lying neutral, anionic and cationic iron oxide clusters obtained from the unconstrained search. It is shown that the mostly equilibrium geometries of iron oxide clusters represent near planar structures for n ≤ 3. No significant structural differences are observed between the neutral and charged iron oxide clusters beyond sizes with n = 6. The relative stabilities of (FeO)nμ clusters for the ground-state structures are analyzed on the basis of binding energies and HOMO–LUMO gaps. Our theoretical results confirm that the binding energies of neutral and anionic (FeO)n0/− tend to increase with cluster size. Cationic (FeO)n+ exhibits a slight downward trend. It is worth noticing that (FeO)5 and (FeO)4−/+ are the most stable geometries for (FeO)nμ (n = 1–8, μ = 0, ±1) clusters. Lastly, an evident local oscillation of magnetic behavior is present in the most stable (FeO)nμ (n = 1–8, μ = 0, ±1) clusters, and the origin of this magnetic phenomenon is analyzed in detail.

Graphical abstract: Systematic theoretical investigation of geometries, stabilities and magnetic properties of iron oxide clusters (FeO)nμ (n = 1–8, μ = 0, ±1): insights and perspectives

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Publication details

The article was received on 13 Oct 2014, accepted on 17 Dec 2014 and first published on 17 Dec 2014


Article type: Paper
DOI: 10.1039/C4RA12259C
Citation: RSC Adv., 2015,5, 6560-6570
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    Systematic theoretical investigation of geometries, stabilities and magnetic properties of iron oxide clusters (FeO)nμ (n = 1–8, μ = 0, ±1): insights and perspectives

    M. Ju, J. Lv, X. Kuang, L. Ding, C. Lu, J. Wang, Y. Jin and G. Maroulis, RSC Adv., 2015, 5, 6560
    DOI: 10.1039/C4RA12259C

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