Study on Geometric Structures and Electronic and Thermodynamic Properties of CoSi16- and Co2Si322- Clusters

Jiaxiu Li; Jiangshui Guo; Lin Cheng; Mengjiao Guo; Ziang Wang; Chenggang Li; Yingqi Cui

doi:10.3788/LOP212655

Laser & Optoelectronics Progress, Volume. 60, Issue 1, 0102001(2023)

Study on Geometric Structures and Electronic and Thermodynamic Properties of CoSi₁₆^- and Co₂Si₃₂^2- Clusters

Jiaxiu Li¹, Jiangshui Guo¹, Lin Cheng¹, Mengjiao Guo¹, Ziang Wang¹, Chenggang Li^1,2、*, and Yingqi Cui¹

Author Affiliations

¹College of Physics and Electronic Engineering, Zhengzhou Normal University, Zhengzhou 450044, Henan, China

²School of Chemical Engineering and Energy, Zhengzhou University, Zhengzhou 450001, Henan, China

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Figures & Tables(9)

Fig. 1. Lowest energy and low-lying structures of CoSi₁₆^- and Co₂Si₃₂^2- clusters (Si atoms: deep color spheres; Co atoms: light color spheres. All units: eV)

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Fig. 2. Molecular orbital energy levels of lowest energy structures of CoSi₁₆^- and Co₂Si₃₂^2- clusters

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Fig. 3. Local spin magnetic moments of atoms in Co₂Si₃₂^2- cluster

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Fig. 4. Simulated (a) PES, (b) IR, and (c) Raman spectra of CoSi₁₆^- and Co₂Si₃₂^2- clusters

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Fig. 5. Vibration direction of atoms in active peaks for CoSi₁₆^- and Co₂Si₃₂^2- clusters

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Fig. 6. Temperature dependence of (a) C_v and (b) S for CoSi₁₆^- and Co₂Si₃₂^2- clusters

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Table 1. Bond lengths and bond orders of Si—Si and Co—Si of CoSi₁₆^- and Co₂Si₃₂^2- clusters
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Table 1. Bond lengths and bond orders of Si—Si and Co—Si of CoSi₁₆^- and Co₂Si₃₂^2- clusters
Cluster Bond Bond length Wiberg FBO
CoSi₁₆^- Si—Si 2.499 0.259 0.234
Co—Si 2.381 0.470 0.433
Co₂Si₃₂^2- Si—Si 2.594 0.137 0.121
Co—Si 2.401 0.229 0.216

Table 2. Calculated thermodynamic parameters of CoSi₁₆^- and Co₂Si₃₂^2- clusters
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Table 2. Calculated thermodynamic parameters of CoSi₁₆^- and Co₂Si₃₂^2- clusters
Cluster /Parameter $Δ H$ /eV C_v /（J·mol^-1·K^-1） S /（J·mol^-1·K^-1）
CoSi₁₆^- -37.07 343.40 672.16
Co₂Si₃₂^2- -212.93 708.99 1141.94

Table 3. Thermodynamic parameters at different temperatures of CoSi₁₆^- and Co₂Si₃₂^2- clusters

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Table 3. Thermodynamic parameters at different temperatures of CoSi₁₆^- and Co₂Si₃₂^2- clusters

	T /K	200	300	400	500	600	700	800
CoSi₁₆^-	C_v /（J.mol^-1·K^-1）	293.07	343.40	366.64	378.24	384.83	388.91	391.64
CoSi₁₆^-	S /（J.mol^-1·K^-1）	541.54	672.16	778.73	863.41	934.25	994.91	1047.92
Co₂Si₃₂^2-	C_v /（J.mol^-1·K^-1）	605.38	708.99	756.68	780.42	793.95	802.35	807.94
Co₂Si₃₂^2-	S /（J.mol^-1·K^-1）	875.75	1141.94	1359.34	1532.14	1676.65	1800.50	1908.66

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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 Co₂Si₃₂^2- Clusters[J]. Laser & Optoelectronics Progress, 2023, 60(1): 0102001

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Paper Information

Category: Atomic and Molecular Physics

Received: Oct. 8, 2021

Accepted: Dec. 13, 2021

Published Online: Dec. 5, 2022

The Author Email: Li Chenggang (chenggangli@zznu.edu.cn)

DOI:10.3788/LOP212655

Topics

laser devices and laser physics

Lasers and Laser Optics

Laser physics

laser manufacturing

Instrumentation, Measurement and Metrology

Table 1. Bond lengths and bond orders of Si—Si and Co—Si of CoSi16- and Co2Si322- clusters

Table 1. Bond lengths and bond orders of Si—Si and Co—Si of CoSi16- and Co2Si322- clusters

Table 2. Calculated thermodynamic parameters of CoSi16- and Co2Si322- clusters

Table 2. Calculated thermodynamic parameters of CoSi16- and Co2Si322- clusters

Table 3. Thermodynamic parameters at different temperatures of CoSi16- and Co2Si322- clusters

Table 3. Thermodynamic parameters at different temperatures of CoSi16- and Co2Si322- clusters

Table 1. Bond lengths and bond orders of Si—Si and Co—Si of CoSi₁₆^- and Co₂Si₃₂^2- clusters

Table 1. Bond lengths and bond orders of Si—Si and Co—Si of CoSi₁₆^- and Co₂Si₃₂^2- clusters

Table 2. Calculated thermodynamic parameters of CoSi₁₆^- and Co₂Si₃₂^2- clusters

Table 2. Calculated thermodynamic parameters of CoSi₁₆^- and Co₂Si₃₂^2- clusters

Table 3. Thermodynamic parameters at different temperatures of CoSi₁₆^- and Co₂Si₃₂^2- clusters

Table 3. Thermodynamic parameters at different temperatures of CoSi₁₆^- and Co₂Si₃₂^2- clusters