Structural and electronic properties of ScnOm (n=1~3, m=1~2n) clusters: Theoretical study using screened hybrid density functional theory

TL;DR

This study uses screened hybrid density functional theory to systematically analyze the structural and electronic properties of small scandium oxide clusters, revealing stable configurations and improved electronic state descriptions.

Contribution

It provides a detailed theoretical analysis of scandium oxide clusters using a hybrid functional, highlighting stability and electronic structure insights beyond standard DFT methods.

Findings

Certain clusters (ScO, Sc2O2, Sc2O3, Sc3O3, Sc3O4) are especially stable.

Strong hybridization between O-2p and Sc-3d orbitals near the Fermi level.

Screened hybrid DFT improves symmetry accuracy and local electronic state description.

Abstract

The structural and electronic properties of small scandium oxide clusters ScnOm (n = 1 - 3, m = 1 - 2n) are systematically studied within the screened hybrid density functional theory. It is found that the ground states of these scandium oxide clusters can be obtained by the sequential oxidation of small "core" scandium clusters. The fragmentation analysis demonstrates that the ScO, Sc2O2, Sc2O3, Sc3O3, and Sc3O4 clusters are especially stable. Strong hybridizations between O-2p and Sc-3d orbitals are found to be the most significant character around the Fermi level. In comparison with standard density functional theory calculations, we find that the screened hybrid density functional theory can correct the wrong symmetries and yield more precise description for the localized 3d electronic states of scandium.