Reversed Stability of Zirconium Oxide Dimer Isomers Triggered by Electron Gain or Removal.
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ABSTRACT: The neutral zirconium oxide dimer and its cationic and anionic counterparts were investigated using advanced ab initio electronic structure methods and flexible basis sets. The exploration of the ground-state potential energy surfaces of (ZrO2)2, (ZrO2)2+, and (ZrO2)2- led to the identification of stable isomeric structures and their relative energies. It was found that (ZrO2)2 adopts three distinct isomeric forms resembling chair-, boat-, and scepter-like structures in its neutral, cationic, and anionic forms. The energetic ordering of these isomers in the neutral dimer is reversed upon either electron attachment or detachment. The adiabatic ionization potenti
SUBMITTER: Falkowski D
PROVIDER: S-EPMC12001248 | biostudies-literature | 2025 Apr
REPOSITORIES: biostudies-literature
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