# Reversed Stability of Zirconium Oxide Dimer Isomers Triggered by Electron Gain or Removal

## TL;DR

This study explores how gaining or losing electrons changes the stability of zirconium oxide dimer structures.

## Contribution

The paper reveals reversed stability patterns in zirconium oxide dimer isomers upon electron gain or loss, using advanced computational methods.

## Key findings

- The neutral zirconium oxide dimer has three stable isomeric forms: chair-, boat-, and scepter-like.
- Electron gain or removal reverses the energetic ordering of these isomers.
- Vertical ionization potentials and electron detachment energies were calculated and compared with experimental data.

## 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 potential of (ZrO2)2 was determined
to be 9.141 eV, while the adiabatic electron affinity was found to
be 1.475 eV. The vertical electron detachment energies were predicted
to be 1.949, 1.852, and 1.340 eV, while the vertical ionization potentials,
not previously reported in the literature, were determined to be 9.282,
9.375, and 9.594 eV. In both cases, the values correspond to the scepter, boat, and chair isomers, respectively, with the electron detachment energies showing
excellent agreement with experimental data. Finally, possible scenarios
of isomeric interconversion within the same charge, driven by electron
attachment or detachment, were described and analyzed.

The neutral zirconium oxide dimer and its cationic and anionic
counterparts were investigated using advanced ab initio electronic
structure methods and flexible basis sets.