On the energetic and magnetic stability of potassium atomic clusters doped by yttrium

Abstract

This study utilizes density functional theory (DFT) calculations to explore the energetic and magnetic stability of neutral and charged potassium (K) clusters doped with yttrium (Y). We aim to elucidate the influence of Y doping on the energetics and structures of these clusters, comparing them to undoped K clusters. Ground states of 64 polyhedral structures, all of them encapsulating at least one Y atom, were obtained. Y doping generally increased the spin magnetic moment, with charged clusters exhibiting the highest values. Notably, the K₁₂Y⁺ cluster, possessing an icosahedral geometry and a magnetic moment of 6μ_B, is classified as a magnetic superatom. Additionally, we identified 14 superatoms with high magnetic robustness. The density of states (DOS) and spin density calculations additionally highlighted the substantial role played by yttrium in the electronic density of the electrons responsible for inducing magnetism in these clusters.