Dataset Information

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.

ABSTRACT: 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.

SUBMITTER: Li CG

PROVIDER: S-EPMC5727526 | biostudies-literature | 2017 Dec

REPOSITORIES: biostudies-literature

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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.

Li Cheng-Gang CG Zhang Jie J Zhang Wu-Qin WQ Tang Ya-Nan YN Ren Bao-Zeng BZ Hu Yan-Fei YF

Scientific reports 20171213 1

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 magneti ...[more]

PMID: 29235539

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Project description:A theoretical study of geometrical structures, electronic properties, and spectral properties of single-atom transition metal-doped boron clusters MB24 - (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) is performed using the CALYPSO approach for the global minimum search, followed by density functional theory calculations. The global minima obtained for the MB24 - (M = Sc, Ti, V, and Cr) clusters correspond to cage structures, and the MB24 - (M = Mn, Fe, and Co) clusters have similar distorted four-ring tubes with six boron atoms each. Interestingly, the global minima obtained for the NiB24 - cluster tend to a quasi-planar structure. Charge population analyses and valence electron density analyses reveal that almost one electron on the transition-metal atoms transfers to the boron atoms. The electron localization function (ELF) of MB24 - (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) indicates that the local delocalization of MB24 - (M = Sc, Ti, V, Cr, and Ni) is weaker than that of MB24 - (M = Mn, Fe, and Co), and there is no obvious covalent bond between doped metal and B atoms. The spin density and spin population analyses reveal that open-shell MB24 - (M = Ti, Cr, Fe, and Ni) has different spin characteristics which are expected to lead to interesting magnetic properties and potential applications in molecular devices. The polarizability of MB24 - (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) shows that MB24 - (M = Mn, Fe, and Co) has larger first hyperpolarizability, indicating that MB24 - (M = Mn, Fe, and Co) has a strong nonlinear optical response. Hence, MB24 - (M = Mn, Fe, and Co) might be considered as a promising nonlinear optical boron-based nanomaterial. The calculated spectra indicate that MB24 - (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) has different and meaningful characteristic peaks that can be compared with future experimental values and provide a theoretical basis for the identification and confirmation of these single-atom transition metal-doped boron clusters. Our work enriches the database of geometrical structures of doped boron clusters and can provide an insight into new doped boron clusters.

Dataset Information

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.

Publications

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

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