Laser & Optoelectronics Progress, Volume. 60, Issue 1, 0102001(2023)
Study on Geometric Structures and Electronic and Thermodynamic Properties of CoSi16- and Co2Si322- Clusters
Doping of silicon clusters with transition metals can enhance the stability of such clusters and confer many peculiar physical and chemical properties. Therefore, this method occupies an important position in the fields of new energy and materials science. Herein, we report the geometric structures as well as electronic and thermodynamic properties of CoSi16- and Co2Si322- clusters using the particle swarm optimization algorithm CALYPSO searching method and density functional theory. Results indicate that the lowest structures of the CoSi16- and Co2Si322- clusters exhibit the highly symmetric D2d and D2h point structures, respectively, in which the Co atom is completely encapsulated in Si cages. Based on these structures, various electronic properties, including the magnetic properties and bond order, are systemically evaluated. In addition, the photoelectron spectra, infrared spectra, and Raman spectra are recorded to identify the main characteristic peaks of the two systems. Finally, the thermodynamic properties of the two systems are investigated. Moreover, the temperature dependence of Cv and S for the CoSi16- and Co2Si322- clusters is discussed.
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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 Co2Si322- Clusters[J]. Laser & Optoelectronics Progress, 2023, 60(1): 0102001
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)