Theoretical Magnetic Relaxation and Spin-Phonon Coupling Study in a Series of Molecular Engineering Designed Bridged Dysprosocenium Analogues.

ABSTRACT: A detailed computational study of hypothetical sandwich dysprosium double-decker complexes, bridged by various numbers of aliphatic linkers, was performed to evaluate the effect of the structural modifications on their ground-state magnetic sublevels and assess their potential as candidates for single-molecule magnets (SMMs). The molecular structures of seven complexes were optimized using the TPSSh functional, and the electronic structure and magnetic properties were investigated using the complete active space self-consistent field method (CASSCF). Estimates of the magnetic moment blocking barrier (U_eff) and blocking temperatures (T_B) are reported. In addition, a new method based on computed derivatives of effective demagnetization barriers U

SUBMITTER: Kotrle K 

PROVIDER: S-EPMC10598879 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature