Theoretical study of Y(n)O(2) and Y(n)O(2)(-) (n = 1-8) clusters

Area of Science:

• * Computational materials science.
• * Quantum chemistry.
• * Solid-state physics.

Background:

• * Understanding the properties of Yttrium Oxide (YO) clusters is crucial for materials science.
• * Previous studies have not fully explored the structural, electronic, and magnetic properties of YO and its anionic forms.
• * Investigating these properties can lead to advancements in nanomaterials and magnetic applications.

Purpose of the Study:

• * To systematically investigate the structural, electronic, and magnetic properties of neutral Y(n)O(2) and anionic Y(n)O(2)(-) clusters.
• * To determine the ground-state geometries and identify any structural transitions.
• * To validate theoretical predictions against experimental data for electron affinities and detachment energies.

Main Methods:

• * Utilized the density-functional theory (DFT) approach for theoretical investigations.
• * Calculated structural, electronic, and magnetic properties of clusters up to n = 8.
• * Compared calculated electron affinities and detachment energies with experimental results.

Main Results:

• * Identified similar ground-state geometries for neutral and anionic YO clusters, with an exception at n = 2.
• * Observed a transition from two-dimensional to three-dimensional structures for low-energy configurations.
• * Electron affinities and detachment energies showed good agreement with experimental data, confirming the reliability of the theoretical models.

Conclusions:

• * The study provides a comprehensive understanding of the properties of Y(n)O(2) and Y(n)O(2)(-) clusters.
• * The magnetic properties of these clusters were investigated for the first time.
• * The findings support the accuracy of DFT in predicting the behavior of these novel materials.