Theoretical study of geometries, stabilities and magnetic properties of iron oxide clusters (FeO)nμ (n = 1-8, μ = 0, ±1)

Mao Aijie; Ju Meng; Kuang Xiaoyu; Lu Cheng

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Theoretical study of geometries, stabilities and magnetic properties of iron oxide clusters (FeO)nμ (n = 1-8, μ = 0, ±1)

Mao Aijie 1 *,Ju Meng 1,Kuang Xiaoyu 1,Lu Cheng 2

1.Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065

2.Department of Physics, Nanyang Normal University, Nanyang 473061

*Correspondence author

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Funding: the National Natural Science Foundation of China（No.11274235）, the Doctoral Education Fund of Education Ministry of China（No.20110181120112）

Opened online:12 January 2015

Accepted by: none

Citation: Mao Aijie,Ju Meng,Kuang Xiaoyu.Theoretical study of geometries, stabilities and magnetic properties of iron oxide clusters (FeO)nμ (n = 1-8, μ = 0, ±1)[OL]. [12 January 2015] http://en.paper.edu.cn/en_releasepaper/content/4626784

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. firstly, an unbiased search relying on several structurally different initial clusters has been undertaken. Secondly, 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 are represent near planar structures for n≤3. No significant structural differences are observed between the neutral and charged iron oxide clusters beyond size 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+ exhibit a slight downward trend. It is worth noticing that (FeO)5, (FeO)4-/+ are the most stable geometries for (FeO)nμ (n=1-8, μ=0, ±1) clusters. Last, 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.

Keywords:clusters; CALYPSO; magnetic behavior

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