<trans-title xml:lang="en">First-principles study of magnetism of TM@Cu<sub>12</sub>N<sub>12</sub> nanoclusters </trans-title>

Min Yin; Min Zhang; Jin Lü; Hai-Shun Wu

doi:10.7498/aps.68.20190737

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

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Figures & Tables(13)

Fig. 1. 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 U_eff values. 利用GGA + U方法计算Cu₁₃和Ru₁₃团簇在设置不同U_eff值下拥有不同初始结构时的相对稳定性和总自旋磁矩

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Fig. 2. 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

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Fig. 3. (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

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Fig. 4. 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

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Fig. 5. (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

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Fig. 6. 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

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Fig. 7. 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)

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Fig. 8. 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

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Fig. 9. The PDOS of TM@Cu₁₂N₁₂ clusters. TM@Cu₁₂N₁₂团簇分波态密度(PDOS)

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Fig. 10. 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)

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Fig. 11. PDOS of Rh (a), Pt (b), Ni (c) atoms in Rh@Cu₁₂N₁₂(a), Pt@Cu₁₂N₁₂(b), Ni@Cu₁₂N₁₂(c) clusters, respectively TM@Cu₁₂N₁₂(TM = Rh, Pt, Ni)团簇中原子的d轨道的分波态密度(PDOS)

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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(E_b)和杂化指数(H_kl)

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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(E_b)和杂化指数(H_kl)

Clusters	Binding energy E_b/eV·atom^–1	Hybridization index
Clusters	Binding energy E_b/eV·atom^–1	h_sp	h_sd	h_pd	H_tol
Cu₁₃	1.50	0.06	0.21	0.14	0.40
Mn@Cu₁₂N₁₂	1.58	0.09	0.20	0.15	0.43
Fe@Cu₁₂N₁₂	1.58	0.12	0.21	0.17	0.50
Co@Cu₁₂N₁₂	1.62	0.10	0.19	0.16	0.45
Ni@Cu₁₂N₁₂	1.63	0.17	0.27	0.24	0.68
Cu₁₃N₁₂	1.56	0.12	0.20	0.19	0.51
Ru@Cu₁₂N₁₂	1.64	0.25	0.29	0.26	0.80
Rh@Cu₁₂N₁₂	1.67	0.21	0.28	0.25	0.74
Pd@Cu₁₂N₁₂	1.60	0.16	0.25	0.23	0.65
Ir@Cu₁₂N₁₂	1.70	0.22	0.30	0.23	0.75
Pt@Cu₁₂N₁₂	1.69	0.21	0.26	0.23	0.70

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

Cluters	Bader charge/e			Local magnetic moments/μ_B
Cluters	TM	Cu	N	TM	Cu	N
Mn@Cu₁₂N₁₂	0.29	0.25	–0.27	3.49	0.39	1.50
Fe@Cu₁₂N₁₂	0.09	0.27	–0.28	2.73	0.31	1.44
Co@Cu₁₂N₁₂	–0.15	0.29	–0.28	1.69	0.39	1.49
Ni@Cu₁₂N₁₂	–0.33	0.31	–0.28	0.10	0.27	1.40
Cu₁₃N₁₂	–0.19	0.30	–0.28	0.05	0.29	1.43
Ru@Cu₁₂N₁₂	–0.59	0.35	–0.30	0.29	0.27	1.33
Rh@Cu₁₂N₁₂	–0.64	0.35	–0.30	0.09	0.31	1.42
Pd@Cu₁₂N₁₂	–0.62	0.33	–0.28	0.03	0.29	1.41
Ir@Cu₁₂N₁₂	–0.94	0.37	–0.29	0.14	0.30	1.34
Pt@Cu₁₂N₁₂	–0.92	0.36	–0.29	0.10	0.31	1.41

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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

Topics

Nuclear physics

Particles and fields

Particle and nuclear astrophysics and cosmology

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)

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)

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

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 1.
The binding energies and hybridization index of Cu₁₃ and TM@Cu₁₂N₁₂clusters.
Cu₁₃以及TM@Cu₁₂N₁₂团簇的结合能(E_b)和杂化指数(H_kl)

Table 1.
The binding energies and hybridization index of Cu₁₃ and TM@Cu₁₂N₁₂clusters.
Cu₁₃以及TM@Cu₁₂N₁₂团簇的结合能(E_b)和杂化指数(H_kl)

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

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