Jiaxiu Li, Jiangshui Guo, Lin Cheng, Mengjiao Guo, Ziang Wang, Chenggang Li, Yingqi Cui. Study on Geometric Structures and Electronic and Thermodynamic Properties of CoSi16- and Co2Si322- Clusters[J]. Laser & Optoelectronics Progress, 2023, 60(1): 0102001
- Laser & Optoelectronics Progress
- Vol. 60, Issue 1, 0102001 (2023)
Fig. 1. Lowest energy and low-lying structures of CoSi16- and Co2Si322- clusters (Si atoms: deep color spheres; Co atoms: light color spheres. All units: eV)
Fig. 2. Molecular orbital energy levels of lowest energy structures of CoSi16- and Co2Si322- clusters
Fig. 3. Local spin magnetic moments of atoms in Co2Si322- cluster
Fig. 4. Simulated (a) PES, (b) IR, and (c) Raman spectra of CoSi16- and Co2Si322- clusters
Fig. 5. Vibration direction of atoms in active peaks for CoSi16- and Co2Si322- clusters
Fig. 6. Temperature dependence of (a) Cv and (b) S for CoSi16- and Co2Si322- clusters
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Table 1. Bond lengths and bond orders of Si—Si and Co—Si of CoSi16- and Co2Si322- clusters
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Table 2. Calculated thermodynamic parameters of CoSi16- and Co2Si322- clusters
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Table 3. Thermodynamic parameters at different temperatures of CoSi16- and Co2Si322- clusters
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