An approach to estimate the barrier height for magnetisation reversal in {Dy2} SMMs using ab initio calculations. Issue 42 (20th October 2020)

• Record Type: Journal Article
• Authors: Dey, Sourav; Rajaraman, Gopalan
• Is Part Of: Dalton transactions. Volume 49:Issue 42(2020)
• Page Start: 14781
• Page End: 14785
• Publication Date: 2020-10-20
• Subjects: Chemistry, Inorganic -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Chemistry, Inorganic -- Periodicals; 546.05
• DOI: 10.1039/d0dt03129a
• Languages: English
• ISSNs: 1477-9226

Abstract

Abstract : A model equation to relate the computed barrier to experimental U eff for {Dy2 } has been proposed. This offers a way to estimate a reliable value U eff values using ab initio calculations using X-ray structure as the only input. Abstract : Although ab initio CASSCF calculations yield a good numerical estimate of barrier height for magnetisation reversal for mononuclear Dy(iii ) SIMs, obtaining a reliable value for higher nuclearity clusters such as {Dy2 } are challenging. By analysing ab initio computed data of thirty-one different {Dy2 } SMMs, we propose a model equation that relates the calculated barrier heights to the experimental values and offers a viable way to predict the barrier heights in {Dy2 } SMMs.