文章基本信息

标题：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
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作者：Cheng-Gang Li ; Jie Zhang ; Wu-Qin Zhang 等
期刊名称：Scientific Reports
电子版ISSN：2045-2322
出版年度：2017
卷号：7
期号：1
页码：17516
DOI：10.1038/s41598-017-17834-9
语种：English
出版社：Springer Nature
摘要：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 3d (V, Cr, Mn and Co) atom doped (FeC)8 cluster.