Identification of favourable silica surface sites for single‐molecule magnets

International audienceIndustrial data storage application based on single‐molecule magnets (SMMs) necessitates not only strong magnetic remanence at high temperatures but also requires the implementation of SMMs into a solid material to increase their durability and addressability. While understanding relationship between local structure metal resulting behavior is well understood in molecular systems, it remains challenging establish similar for materials, especially isolated lanthanide sites surfaces. For instance, dispersed Dy(III) ions silica prepared via surface organometallic chemistry exhibit slow relaxation low temperatures, origin these properties unclear. In this work, we modelled ten neutral complexes with coordination numbers (CN) three six ([Dy(OSiF 3 ) (O(SiF 2 CN‐3 ]) representing possible investigated SMM potential ab initio CASSCF/RASSI‐SO calculations. Detailed analysis shows influence spatial position anionic ligands while play minor role properties. particular, T‐shape like orientation predicted good making promising targeted environment surface‐based SMMs

Driving high temperature symmetry breaking with spin state entropy. Experimental and theoretical analysis of [Fe(PM-PEA)2(NCS)2]

International audienc