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

The structural, electronic and magnetic properties of the (FeC) n (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 su...

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Published inScientific reports Vol. 7; no. 1; pp. 1 - 10
Main Authors Li, Cheng-Gang, Zhang, Jie, Zhang, Wu-Qin, Tang, Ya-Nan, Ren, Bao-Zeng, Hu, Yan-Fei
Format Journal Article
LanguageEnglish
Published London Nature Publishing Group UK 13.12.2017
Nature Publishing Group
Subjects
119/118
639/638/563/979
639/766/94
Computer applications
Humanities and Social Sciences
Magnetic properties
Magnetism
multidisciplinary
Potential energy
Science
Science (multidisciplinary)
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Summary:The structural, electronic and magnetic properties of the (FeC) n (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) n 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 3 d (V, Cr, Mn and Co) atom doped (FeC) 8 cluster.
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ISSN:2045-2322
2045-2322
DOI:10.1038/s41598-017-17834-9