Acta Physica Sinica, Volume. 68, Issue 20, 203102-1(2019)

First-principles study of magnetism of TM@Cu12N12 nanoclusters

Min Yin, Min Zhang, Jin Lü*, and Hai-Shun Wu
Figures & Tables(13)
Using GGA + U method to calculate the relative stability and total spin magnetic moment of Cu13 and Ru13 clusters with different initial structures under different Ueff values.利用GGA + U方法计算Cu13和Ru13团簇在设置不同Ueff值下拥有不同初始结构时的相对稳定性和总自旋磁矩
The geometry structures of Cu13N12 and TM@ Cu12N12 (TM = Mn, Fe, Co, Ni, Ru, Rh, Pd, Ir, Pt) clusters.Cu13N12和TM@Cu12N12(TM = Mn, Fe, Co, Ni, Ru, Rh, Pd, Ir, Pt)团簇结构图
(a) The relationship between total hybridization index of TM@Cu12N12 and Cu—N average bond length in clusters; (b) the HOMO and LUMO of Cu2 and CuN dimers.(a) TM@Cu12N12总杂化趋势与平均Cu—N键长的关系; (b) Cu2和CuN二聚体HOMO, LUMO图
The average binding energy of Cu-TM (TM = Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ir, Pt) dimers.Cu-TM (TM = Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ir, Pt)二聚体平均结合能
(a) Bond lengths of Cu—Cu, Cu—TM (TM = Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ir, Pt); (b) atomic distance of N—N, N—Cu on cluster surface.(a) Cu—Cu, Cu—TM(TM = Mn, Fe, Co, Ni, Cu, Ru, Rh, Pd, Ir, Pt)键长; (b) 结构表面N—N, N—Cu原子间距
Total magnetic moments (a) and average Cu—N bond lengths (b) of TM@Cu12N12clusters.(a) TM@Cu12N12团簇总磁矩; (b)团簇内部Cu—N平均键长
The plot of spin density isosurfaces of TM@Cu12N12 clusters (the isosurfaces level set as 0.024).TM@Cu12N12团簇自旋密度图(isosurfaces level = 0.024)
The plot of structures and ELF for Ni@Cu12N12 (a1)−(a3), Ru@Cu12N12 (b1)−(b3) and Rh@Cu12N12 (c1)−(c3) clusters.Ni@Cu12N12(a1)—(a3), Ru@Cu12N12(b1)—(b3)及Rh@Cu12N12(c1)—(c3)团簇的结构和ELF图
The PDOS of TM@Cu12N12 clusters.TM@Cu12N12团簇分波态密度(PDOS)
The orbital angular momentum, orbital moment (a) and MAE (b) of TM@Cu12N12 clusters.TM@Cu12N12团簇固有轨道角动量和轨道磁矩(a)及每个团簇的MAE(b)
PDOS of Rh (a), Pt (b), Ni (c) atoms in Rh@Cu12N12(a), Pt@Cu12N12(b), Ni@Cu12N12(c) clusters, respectivelyTM@Cu12N12(TM = Rh, Pt, Ni)团簇中原子的d轨道的分波态密度(PDOS)
  • Table 1.

    The binding energies and hybridization index of Cu13 and TM@Cu12N12clusters.

    Cu13以及TM@Cu12N12团簇的结合能(Eb)和杂化指数(Hkl)

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    Table 1.

    The binding energies and hybridization index of Cu13 and TM@Cu12N12clusters.

    Cu13以及TM@Cu12N12团簇的结合能(Eb)和杂化指数(Hkl)

    ClustersBinding energy Eb/eV·atom–1Hybridization index
    hsphsdhpdHtol
    Cu131.500.060.210.140.40
    Mn@Cu12N121.580.090.200.150.43
    Fe@Cu12N121.580.120.210.170.50
    Co@Cu12N121.620.100.190.160.45
    Ni@Cu12N121.630.170.270.240.68
    Cu13N121.560.120.200.190.51
    Ru@Cu12N121.640.250.290.260.80
    Rh@Cu12N121.670.210.280.250.74
    Pd@Cu12N121.600.160.250.230.65
    Ir@Cu12N121.700.220.300.230.75
    Pt@Cu12N121.690.210.260.230.70
  • Table 2.

    The excess Bader charge and local magnetic moments of atoms in TM@Cu12N12 clusters.

    TM@Cu12N12团簇的原子平均Bader电荷分布和原子平均局域磁矩

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    Table 2.

    The excess Bader charge and local magnetic moments of atoms in TM@Cu12N12 clusters.

    TM@Cu12N12团簇的原子平均Bader电荷分布和原子平均局域磁矩

    ClutersBader charge/eLocal magnetic moments/μB
    TMCuNTMCuN
    Mn@Cu12N120.290.25–0.273.490.391.50
    Fe@Cu12N120.090.27–0.282.730.311.44
    Co@Cu12N12–0.150.29–0.281.690.391.49
    Ni@Cu12N12–0.330.31–0.280.100.271.40
    Cu13N12–0.190.30–0.280.050.291.43
    Ru@Cu12N12–0.590.35–0.300.290.271.33
    Rh@Cu12N12–0.640.35–0.300.090.311.42
    Pd@Cu12N12–0.620.33–0.280.030.291.41
    Ir@Cu12N12–0.940.37–0.290.140.301.34
    Pt@Cu12N12–0.920.36–0.290.100.311.41
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Min Yin, Min Zhang, Jin Lü, Hai-Shun Wu. First-principles study of magnetism of TM@Cu12N12 nanoclusters [J]. Acta Physica Sinica, 2019, 68(20): 203102-1

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Paper Information

Received: May. 15, 2019

Accepted: --

Published Online: Sep. 17, 2020

The Author Email:

DOI:10.7498/aps.68.20190737

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