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
- Acta Physica Sinica
- Vol. 68, Issue 20, 203102-1 (2019)
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
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
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
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
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
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
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)
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
Fig. 9. The PDOS of TM@Cu12N12 clusters.
TM@Cu12N12团簇分波态密度(PDOS)
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)
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(Eb)和杂化指数(Hkl)
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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
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