In silico strategy to boost stability, axiality, and barrier heights in dysprocenium SIMs via SWCNT encapsulation

Abstract

Detailed ab initio CASSCF calculations coupled with periodic DFT studies on a series of [Dy(Cp)₂]⁺ molecules encapsulated in a single-wall carbon nanotube found that encapsulation offers stability to these fragile molecules and also significantly enhances the U_eff values. Most importantly, this encapsulation suppresses the key vibrations responsible for reducing the blocking temperature, offering a hitherto unknown strategy for a new generation of SIM-based devices.