High-Stability Light-Element Magnetic Superatoms Determined by Hund’s Rule

Abstract

Achieving stable high-magnetism light-element structures at nanoscale is vital to the field of magnetism, which has traditionally been ruled by transition-metal elements with localized d or f electrons. By first-principles calculations, we show that superatoms made of pure earth-abundant light elements (i.e., boron and nitrogen) exhibit desired magnetic properties that rival those of rare-earth elements, and the magnetism is dictated entirely by Hund's maximum spin rule. Importantly, the chemical and structural stabilities of the superatoms are not jeopardized by its high spins and are in fact better than those of transitionmetal-element-embedded clusters. Our work thus establishes the basic principles for designing novel light-element, high-stability, and high-moment magnetic superatoms.

Dual-Valence Characteristics of Be11: Tin/Lead-like Superatom

“…In recent decades, there has been significant interest in investigating the distinctive characteristics of a range of superatom clusters. Excitingly, there have been proposals for superatoms that imitate alkali metals, − halogens, − alkaline-earth metals, magnetic atoms, − group IVA elements, , noble metals, phosphorus atoms, − even chalcogen atoms, − etc. It has been experimentally confirmed that many of these superatoms can be actually synthesized. ,,, Additionally, certain superatoms exhibit optical, magnetic, and reaction activities, which render them promising candidates for constructing tailored nanomaterials.…”

Hund’s three rules in actinide-containing superatoms with spin-orbit coupling calculations

“…Specially, magnetic superatoms composed of uniformly TM elements have been proposed [31][32][33]. Quite recently, superatoms within high spin magnetic moments have been obtained by making uses of pure light elements of boron and nitrogen, whose magnetic moment is dictated entirely by Hund's maximum spin rule [34]. How to obtain novel superatoms maintaining a high degree of stability and strong magnetism is still great interest and challenge.…”

Magnetic Metal Clusters and Superatoms

“…Magnetic clusters could be ferromagnetic, ferrimagnetic, or even antiferromagnetic depending on electronic spin-exchange interactions between atoms and modulation of the magnetism. Recently the concept of magnetic superatoms has enabled the design of magnetic metal clusters with both localized and diffuse subspaces in the valence electron shells within Hund’s rule. − Advances in this field offer a framework for understanding the stability and chemical activity of magnetic clusters and superatoms, including those of pure metal clusters, and heteroatom-doped or ligand-protected metal clusters. Meanwhile, the electron delocalization and aromaticity (e.g., spherical aromaticity, cage aromaticity, cubic aromaticity) as well as their relationship with cluster structure are also topics of interest.…”