The mechanism of spin-phonon relaxation in endohedral metallofullerene single molecule magnets.

ABSTRACT: This study presents the investigation of spin-phonon coupling mechanisms in fullerene-based single-molecule magnets (SMMs) using ab initio CASSCF combined with DFT calculations. While lanthanide-based SMMs, particularly those with Dy^III ions, are known for their impressive blocking temperatures and relaxation barriers, endohedral metallofullerene (EMFs) offer a unique platform for housing low-coordinated lanthanides within rigid carbon cages. We have explored the spin dynamics in DyScS@C₈₂ exhibiting among the highest blocking temperature (T _B) reported. Through our computational analysis, we reveal that while the fullerene cage enhances crystal field splitting and provides structural stability without significantly contributing to spin-relaxa

SUBMITTER: Sharma T 

PROVIDER: S-EPMC12175316 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature