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Magnesium-Based Oxyfluoride Superatoms: Design, Structure, and Electronic Properties.

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Mixed ligands can form stable magnesium-based superatoms. These anionic clusters exhibit strong electron binding, with stability increasing with electronegative ligands, making them resistant to electron emission.

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Area of Science:

  • Theoretical chemistry
  • Computational materials science
  • Superatom chemistry

Background:

  • Investigating the formation and stability of novel cluster compounds is crucial for advancing materials science.
  • Magnesium-based clusters offer potential for unique electronic and structural properties.

Purpose of the Study:

  • To theoretically investigate the stability of dinuclear and trinuclear magnesium-based superatoms with mixed fluoride and oxide ligands.
  • To determine the factors influencing the stability and electron binding energies of these anionic clusters.

Main Methods:

  • Theoretical calculations of geometrical stability and Gibbs free energies.
  • Analysis of electron density localization.
  • Computation of adiabatic electron affinity (AEA), vertical electron detachment energy (VDE), and adiabatic electron detachment energy (ADE).

Main Results:

  • Stable and strongly bound anionic clusters of Mg2F5-2mOm and Mg3F7-2mOm (m=1-3) were identified.
  • Cluster stability increases with the number of electronegative ligands.
  • Mg_n F_{2n+1-2m} O_m^- (n=2,3; m=1-3) clusters are stable against electron emission.
  • The Mg3F5O- anion exhibits the highest electron binding energy (VDE = 6.826 eV).

Conclusions:

  • Mixed ligands can effectively stabilize magnesium-based superatomic clusters.
  • The electronic properties, particularly electron binding energy, are sensitive to cluster geometry, composition, and electronic structure.