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Coupling Influences SMM Properties for Pure 4 f Systems
Author(s) -
Zhang Xuejing,
Liu Shuang,
Vieru Veacheslav,
Xu Na,
Gao Chen,
Wang BingWu,
Shi Wei,
Chibotaru Liviu F.,
Gao Song,
Cheng Peng,
Powell Annie K.
Publication year - 2018
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201705350
Subject(s) - diamagnetism , lanthanide , coercivity , remanence , magnetization , hysteresis , condensed matter physics , relaxation (psychology) , magnet , ion , ferromagnetism , magnetic hysteresis , chemical physics , excited state , ab initio quantum chemistry methods , chemistry , materials science , magnetic field , molecule , atomic physics , physics , social psychology , psychology , organic chemistry , quantum mechanics
Increasing both the energy barrier for magnetization reversal and the coercive field of the hysteresis loop are significant challenges in the field of single‐molecule magnets (SMMs). Coordination geometries of lanthanide ions and magnetic interactions between lanthanide ions are both important for guiding the magnetic behavior of SMMs. We report a high energy barrier of 657 K (457 cm −1 ) in a diamagnetic‐ion‐diluted lanthanide chain compound with a constrained bisphenoid symmetry ( D 2 d ); this energy barrier is substantially higher than the barrier of 567 K (394 cm −1 ) of the non‐diluted chain compound with intrachain ferromagnetic interactions. Although intrachain magnetic interaction lowers the energy barrier for magnetization reversal, it can greatly enhance the coercive fields and zero‐field remanence of the hysteresis loops, which is crucial for the rational design of high‐performance SMMs. Factors related to the coordination sphere of the lanthanide center, which govern the high magnetic relaxation barriers through the second excited Kramer's doublets and the magnetic interactions that affect the hysteresis loops, were revealed through ab initio calculations.