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