A Self-Consistent Exact Diagonalization Approach to the Ground State Magnetic Properties of the Meridional [V(ddpd)2]3+ Complex

Abstract

The present paper presents a thorough study of the ground state magnetic properties of the spin-one mononuclear nanomagnet mer-[V(ddpd)2][PF6]3, with the V3+ center exhibiting a distorted octahedral coordination. The theoretical analysis is based on a multiconfigurational, self-consistent approach that effectively parametrizes the total energy spectrum of the considered coordination complex via exact diagonalization. We provide a comprehensive discussion for the obtained zero-field and field-dependent fine structure of the ground state along with the ensuing crystal field splitting of the 3d orbitals. Furthermore, we report the results for the low-field susceptibility, magnetization and the corresponding reversal dynamics, finding good agreement with the experimental data reported in the literature. The calculations show considerable zero-field splitting and strong field-dependent orbital unquenching underlying the occurrence of a field-induced full profile magnetization reversal barrier.