Structural, electronic, and magnetic properties of Y(n)O (n=2-14) clusters: Density functional study

Area of Science:

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

Background:

• * Understanding the structural, electronic, and magnetic properties of small metal oxide clusters is crucial for materials design.
• * Yttrium oxide (YnO) clusters are of interest due to their potential applications in catalysis and electronics.

Purpose of the Study:

• * To systematically investigate the geometries, electronic properties, and magnetism of Y(n)O clusters (n=2-14).
• * To determine the preferred site of oxygen atom incorporation within Y(n)O clusters as a function of cluster size.
• * To identify stable YnO cluster configurations and analyze their magnetic behavior.

Main Methods:

• * Density Functional Theory (DFT) calculations were employed to explore various cluster structures.
• * Geometries were optimized to find the lowest-energy configurations.
• * Electronic properties, including ionization potentials and electron affinities, were computed.

Main Results:

• * The oxygen atom's equilibrium site shifts from the exterior to the interior as cluster size increases, forming a central O atom surrounded by Y atoms for n>=12.
• * Clusters with n=2, 4, 8, and 12 exhibit enhanced stability.
• * Most Y(n)O clusters show small magnetic moments, except for Y(12)O, which forms an icosahedral structure with a magnetic moment of 6μB. Magnetic moments are quenched for n=2, 6, and 8 due to closed electronic shells.

Conclusions:

• * The study provides a comprehensive understanding of the structural evolution and magnetic properties of Y(n)O clusters.
• * The calculated ionization potentials and electron affinities align well with experimental data, validating the theoretical approach.
• * The unique structure and magnetism of the Y(12)O cluster highlight its potential for specific applications.