Combined Experimental and Ab Initio Methods for Rationalization of Magneto-Luminescent Properties of Yb^III Nanomagnets Embedded in Cyanido/Thiocyanidometallate-Based Crystals.

ABSTRACT: The ab initio calculations were correlated with magnetic and emission characteristics to understand the modulation of properties of NIR-emissive [Yb^III(2,2'-bipyridine-1,1'-dioxide)₄]³⁺ single-molecule magnets by cyanido/thiocyanidometallate counterions, [Ag^I(CN)₂]^- (1), [Au^I(SCN)₂]^- (2), [Cd^II(CN)₄]^2-/[Cd^II₂(CN)₇]^3- (3), and [M^III(CN)₆]^3- [M^III = Co (4), Ir (5), Fe (6), Cr (7)]. Theoretical studies indicate easy-axis-type ground doublets for all Yb^III centers. They differ in the magnetic axiality; however,

SUBMITTER: Zakrzewski JJ 

PROVIDER: S-EPMC8573772 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature