Modeling the properties of uranium-based single ion magnets

Abstract

We analyze the magnetic behavior of the five uranium-based SIMs reported in the literature. By combining a corrected crystal field model with the magnetic experimental data, we obtain the lowest-lying magnetic levels and the associated wave functions of the nanomagnets, which are found to be compatible with the observed SMM behavior. Additionally, this approach has allowed us to propose some geometrical considerations and practical advice for experimentalists aiming for the rational design of SIMs and spin qubits based on uranium. 2À), 27 and two polynuclear complexes: the trimetallic cluster {Np VI O 2 Cl 2 }{Np V O 2 Cl(thf) 3 } 2 , 28 also

Molecular single-ion magnets based on lanthanides and actinides: Design considerations and new advances in the context of quantum technologies

“…Single-ion magnets (SIMs) are simply a subclass of SMMs wherein the electronic spin term originates from a single magnetic centre [7,8]. In SIMs, the ion bearing the spin is most commonly a transition metal [9][10][11][12][13], lanthanoid [14][15][16][17][18][19][20][21][22], or actinoid [23][24][25][26][27][28][29][30]. The term SIM is somewhat of a misnomer: all SIMs are molecular in nature since the ligand field is a vital prerequisite for their slow relaxation.…”

Radical ligand-containing single-molecule magnets

“…An exciting route to the synthesis of single-molecule magnets with higher blocking temperatures involves the incorporation of actinide elements, owing to their large spin-orbit coupling and appreciable metal-ligand covalency [342]. Additionally, in contrast to lanthanides, actinides provide a wide range of accessible oxidation states [320].…”

Implications of Invalid Conversions between Crystal-Field Parameters and Zero-Field Splitting Ones Used in Superposition Model

“…Similar pitfall occurs also in the papers utilizing the software package SIMPRE developed by Baldoví et al [24]. Importantly, a relation to convert the ZFS parameters into the CF (LF) ones has been practically utilized in the papers [25,26] for the purpose of qualitative conclusions.…”