Monte Carlo Simulations and Density Functional Theory Calculations of the Structural and Electronic Properties of Anionic SinCn Clusters with n = 1-6 


Vol. 69,  No. 1, pp. 9-17, Feb.  2025
10.5012/jkcs.2025.69.1.9


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  Abstract

The structural and electronic properties of anionic SinCn clusters with n = 1-6 were investigated. Ab initio Monte Carlo (MC) simulations were used to search for anionic silicon carbide (SiC) clusters corresponding to the local min- ima. The anionic SiC clusters corresponding to the global minimum were then calculated using density functional theory (DFT). Neutral and cationic SinCn clusters with n = 1-6 were simulated using ab initio MC simulations and DFT calculations. The relative energies of the neutral, cationic, and anionic SiC clusters were determined. The numbers of isomers of the anionic SiC clusters were 5 (Si2C2), 12 (Si3C3), 20 (Si4C4), 31 (Si5C5), and 20 (Si6C6). The atomization energies, second differences of the energies, average bond lengths and angles of the anionic SiC clusters, and adiabatic and vertical electron affinities were calculated. The Bader and Mulliken charges of the anionic SiC clusters were also analyzed.

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  Cite this article

[IEEE Style]

Y. Jeong and G. Bae, "Monte Carlo Simulations and Density Functional Theory Calculations of the Structural and Electronic Properties of Anionic SinCn Clusters with n = 1-6," Journal of the Korean Chemical Society, vol. 69, no. 1, pp. 9-17, 2025. DOI: 10.5012/jkcs.2025.69.1.9.

[ACM Style]

Yoo-Kyeong Jeong and Gyun-Tack Bae. 2025. Monte Carlo Simulations and Density Functional Theory Calculations of the Structural and Electronic Properties of Anionic SinCn Clusters with n = 1-6. Journal of the Korean Chemical Society, 69, 1, (2025), 9-17. DOI: 10.5012/jkcs.2025.69.1.9.

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