First-principle study of structural, electronic and magnetic properties of (FeC) n (n = 1-8) and (FeC) 8 TM (TM = V, Cr, Mn and Co) clusters

The structural, electronic and magnetic properties of the (FeC) (n = 1-8) clusters are studied using the unbiased CALYPSO structure search method and density functional theory. A combination of the PBE functional and 6-311 + G* basis set is used for determining global minima on potential energy surf...

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Bibliographic Details
Published in:Scientific reports 2017-12, Vol.7 (1), p.17516
Main Authors: Li, Cheng-Gang, Zhang, Jie, Zhang, Wu-Qin, Tang, Ya-Nan, Ren, Bao-Zeng, Hu, Yan-Fei
Format: Article
Language:English
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Summary:The structural, electronic and magnetic properties of the (FeC) (n = 1-8) clusters are studied using the unbiased CALYPSO structure search method and density functional theory. A combination of the PBE functional and 6-311 + G* basis set is used for determining global minima on potential energy surfaces of (FeC) clusters. Relatively stabilities are analyzed via computing their binding energies, second order difference and HOMO-LUMO gaps. In addition, the origin of magnetic properties, spin density and density of states are discussed in detail, respectively. At last, based on the same computational method, the structures, magnetic properties and density of states are systemically investigated for the 3d (V, Cr, Mn and Co) atom doped (FeC) cluster.
ISSN:2045-2322
DOI:10.1038/s41598-017-17834-9