In silico strategy to boost stability, axiality, and barrier heights in dysprocenium SIMs via SWCNT encapsulation. Issue 86 (13th October 2021)

• Record Type: Journal Article
• Authors: Nabi, Rizwan; Tiwari, Rupesh Kumar; Rajaraman, Gopalan
• Is Part Of: Chemical communications. Volume 57:Issue 86(2021)
• Page Start: 11350
• Page End: 11353
• Publication Date: 2021-10-13
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1039/d1cc03434k
• Languages: English
• ISSNs: 1359-7345

Abstract

Abstract : Encapsulation of dysprocenium SIMs inside CNT was found to enhance the barrier height, offer stability, and seize the vibrations that diminish the blocking temperature, offering a one-shot strategy to produce successful devices based on SIMs. 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.