Among five methods in predicting intersystem crossing of TADF molecules, NTO similarity and n-orbital analyses based on the T1 structure were found to be efficient with low computational costs and high accuracy.

Here, we report the synthesis and magnetic properties investigation of a series of new organometallic homoleptic complexes Li(DME)[Ln(DAD)] (Ln = Dy (1a, 1b), Tb(2), and Er(3)) based on paramagnetic Ln(iii) ions coordinated by an ene-diamido[2,6-iPrCHN-CH[double bond, length as m-dash]CH-NCHiPr-2,6] (DAD) ligand. Dy-based compounds exhibit a genuine single-molecule magnet (SMM) behaviour, while the Tb analogue shows a field-induced slow relaxation of the magnetisation.

We report a new octahedral [Dy(OCPh3)2(THF)4][BPh4] luminescent SMM exhibiting a massive crystal-field splitting and an anisotropic barrier of 1385 cm-1. Magnetic measurements combined with ab initio analysis reveal a novel...

Herein we explored the transitions of two magnetic interaction states (antiferromagnetic or ferromagnetic) upon structural variations in two dinuclear Dy(iii) complexes.

Dihalogen edge modification can effectively break the magnetic degeneracy of the pristine zSiCNRs and significantly enhance edge stability.

By means of the first-principles computations, we investigated the electronic and magnetic properties of zigzag and armchair boron nitride nanoribbons (BNNRs) with triangular vacancy defects, where two series of triangular defects with different sizes are considered by sampling the N-vacancies VN, V3N+B, and V6N+3B and B-vacancies VB, V3B+N, and V6B+3N, respectively. It is revealed that introducing the triangular defect can effectively conquer the bottleneck of the wide band gap for the zigzag and even armchair BNNRs, which severely hinders the application of BN-based nanomaterials in the nanodevices. Particularly, independent of the edge chirality, the triangular defects (e.g., VB, V6B+3N and VN, V6N+3B) with the dangling bonds on N/B atoms in two series can convert the originally nonmagnetic to magnetic behaviors and more effectively engineer the wide band gap of BNNRs, even achieving the intriguing spin-gapless semiconducting and half-metallic behaviors. Additionally, the type and size of the triangular defect can also play a crucial role in affecting the electronic and magnetic properties of BNNRs. Obviously, beyond most of the approaches reported, introducing the triangular defect can be an effective strategy to engineer the rather robust wide band gap of BNNRs with the armchair edge, besides the zigzag-edged ones. These fascinating findings can promote the practical applications of the BN-based nanomaterials in multifunctional and spintronic nanodevices.

Three new binuclear FeIII-LnIII complexes, with similar structures, have been synthesized using the end-off compartmental proligand, H2valpn, resulted from the Schiff condensation between o-vanillin and 1,3-propylenediamine: [FeIIILnIII(valpn)(hfac)2(OAc)Cl] (Ln = Gd,...

By means of first-principles computations, we first propose a simple and effective strategy through the molecular charge transfer via noncovalent π-π interaction to modulate the electronic and magnetic properties of zigzag SiC nanoribbons (zSiCNRs). This charge transfer is induced by adsorbing the electron-withdrawing/donating tetracyanoquinodimethane (TCNQ) or tetrathiafulvalene (TTF) molecules on the surface of the pristine zSiCNR. It is revealed that all the TCNQ- and TTF-modified zSiCNR-systems can exhibit considerable adsorption energies in the range from -137.2 to -184.0 kJ mol(-1) and from -71.3 to -76.9 kJ mol(-1), respectively, indicating that these zSiCNR-complexes possess high structure stabilities. This kind of a molecular charge transfer via π-π interaction can break the magnetic degeneracy of zSiCNRs, and the sole ferromagnetic (FM) metallicity and even antiferromagnetic (AFM) half-metallicity can be achieved. These intriguing findings will be advantageous for promoting SiC-based nanomaterials in the application of spintronics and multifunctional nanodevices in the near future.