A zero-field single-molecule magnet with luminescence thermometry capabilities containing soft donors


Simultaneous fine-tune of magnetic and optical properties in lanthanide single-molecule magnets (SMMs) is a daunting task. Even more so when additional functionalities, like luminescence thermometry, are sought after. Herein, we explore the use of a ligand with both soft and hard donor atoms (thiobenzoate, tba(-)) as a strategy to prepare a multifunctional optomagnetic lanthanide complex. The proposed mononuclear Dy3+ complex acts as a zero-field SMM, whose energy barrier to magnetization reversal was confirmed from the analysis of the photoluminescence spectrum. Moreover, the temperature dependence of the emission spectral profile was harnessed to build a thermometric approach working below 12 K - where the complex behaves as an SMM. In search for general trends informing the preparation of similar multifunctional SMMs, we modelled the electronic properties of a series of complexes where the sulfur atom of tba(-) is replaced for other chalcogens (O, Se, Te). These calculations show that careful choice of ligands with soft donor atoms can boost both magnetic and thermometric performances, paving the way for the rational design of novel multifunctional lanthanide complexes.



subject category

Materials Science; Physics


Marin, R; Galico, DA; Gayfullina, R; Moilanen, JO; Carlos, LD; Jaque, D; Murugesu, M

our authors


R. M. acknowledges the support of the European Commission through the European Union's Horizon 2020 research and innovation program under the Marie Sklodowska-Curie Grant agreement 797945 (LANTERNS). This work was supported by Ministerio de Ciencia e Innovacion de Espana (PID2019-106211RB-I00) and developed within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020, financed by Portuguese funds through FCT/MEC and cofinanced by FEDER under the PT2020 Partnership Agreement. We thank the University of Ottawa, the CFI, and the NSERC for financial support of this work. J. O. M. and R. G. acknowledge Academy of Finland (project numbers 315829, 320015, and 345484) for funding. CSC-IT Centre for Science in Finland, the Finnish Grid and Cloud Infrastructure (persistent identifier urn:nbn:fi:research-infras-2016072533) and Prof. H. M. Tuononen (University of Jyvaskyla) are acknowledged for providing computational resources for the project. We are greatly indebted to Dr Josefina Perles Hernaez from the Interdepartmental Investigation Service (SIDI) of the Universidad Autonoma de Madrid for performing the X-ray diffraction experiment and solving the crystal structure of the complex investigated.

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