Ab initio Monte Carlo simulations of structure and electronic properties of copper-tin clusters

Abstract

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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Funding

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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GT Bae was responsible for the overall investigations.

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Correspondence to Gyun-Tack Bae.

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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

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Keyword

  • Monte Carlo simulation
  • Density functional theory
  • CuSn alloy
  • Atomization energy
  • Second differences of the energy