This study investigated the structural and electronic properties of (CuSn)n clusters with n = 1–6 using ab initio Monte Carlo Simulations and density functional theory calculations. Monte Carlo simulations were performed using a large number of initial structures of neutral, cationic, and anionic copper-tin clusters. Their stable structures were determined using B3LYP/def2-TZVP model chemistry and the most stable structures of neutral, cationic, and anionic copper-tin clusters were established. The values of bond angles and bond lengths, atomization energies, second differences of the energies, HOMO-LUMO gaps, Mulliken population analysis, adiabatic ionization potentials, and adiabatic electronic affinities were determined as a function of n.
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This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT)(NRF-2018R1D1A1B07042931).
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Bae, GT. Ab initio Monte Carlo simulations of structure and electronic properties of copper-tin clusters. Struct Chem (2021). https://doi.org/10.1007/s11224-021-01747-5
- Monte Carlo simulation
- Density functional theory
- CuSn alloy
- Atomization energy
- Second differences of the energy