Вид документа : Статья из журнала Шифр издания : 24/P 71 Автор(ы) : Shvachko Y. N., Starichenko D. V., Korolev A. V., Pestov A. V., Slepukhin P. A., Boukhvalov D. W. Заглавие : Planar polycubane single-molecule magnet [NI6(pymeid)6NI12(OH)6(µ3OH)16CL2 (H2O)2]·38H2O: experiment and theory Место публикации : Inorganica chimica acta. - 2018. - V 483. - С. 480-487 ББК : 24 Предметные рубрики: ХИМИЧЕСКИЕ НАУКИ Аннотация: Comprehensive experimental and theoretical study of atomic and magnetic structure of the 18-nuclei complex [Ni6(pymeid)6Ni12(OH)6(µ3-OH)16Cl2 (H2O)2] 38H2O (H2pymeid – N-(2-pyridyl)methyliminodipropionic acid) with rare polycubane planar architecture is reported. Magnetic moments of NiII ions (S = 1) in the sectional metal-oxygen Ni18 core are coupled ferro- and antiferromagnetically, so that the complex is a single-molecule magnet (SMM) with the total spin in the ground state S = 10, and the blocking temperature Tb = 14.3 K. The ac – susceptibility, χ’’, obeys the Arrhenius law with the effective barrier Ueff = 18.9 cm−1 (27.2 K). QTM regime is observed at T ≤ 8 K. Magnetic anisotropy is characterized by remanent magnetization M0 = 0.7 µB and coercive field Hc = 340 Oe. Electronic structure and values of the local moments and the exchange constants are calculated in the LDA + U DFT approach. Two complementary 3-nuclei cubane fragments are linked antiferromagnetically to the main 12-nuclei ferromagnetic core. The ligands moderate the exchange couplings in the adjacent cubanes by shifting respective 3d DOS peaks of peripheral Ni ions towards lower energies. Доп.точки доступа: Shvachko, Y. N.; Starichenko, D. V.; Korolev, A. V.; Pestov, A. V.; Slepukhin, P. A.; Boukhvalov, D. W.