E 43 Electronic structure of CrxTi1-xX2, X = S, Se solid solutions / A. I. Merentsov, Yu. M. Yarmoshenko, A. N. Skorikov, A. N. Titov, A. Buling, M. Rakers, M. Neumann, E. G. Galieva, P. A. Slepukhin // Journal of Electron Spectroscopy and Related Phenomena. - 2010. - Vol. 182, № 1-2. - С. 70-75. - Bibliogr. : p. 74-75 (13 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): ELECTRONIC STRUCTURE -- DOS -- SPIN POLARIZATION Аннотация: We synthesize CrxTi1-xSe2 (x = 0–0.83) and CrxTi1-xS2 (x = 0.3–0.4) systems and study the structure of these materials on mono- and polycrystalline samples. It appeared that an increase in chromium content leads to inversion of titanium diselenide intercalated with chromium to chromium diselenide intercalated with titanium. The XPS of core levels and valence bands of 1T-CrxTi1-xSe2 and CrxTi1-xS2 was also investigated and it was shown that in in-layer and inter-layer positions the atoms of chromium and titanium are characterized by a slightly differing oxidation state. Chromium LDOS model calculations were carried out and the results being in agreement with the experimental data show that the Cr 3d density of electronic states of chromium in Ti-positions in the host lattice displays half-metallic properties, while the Cr 3d density of electronic states of intercalated chromium is far from being half-metallic???? \\\\Expert2\\nbo\\Journal of Electron Spectroscopy and Related Phenomena\\2010, v.182, p.70.pdf |
P 71 Planar polycubane single-molecule magnet [NI6(pymeid)6NI12(OH)6(µ3OH)16CL2 (H2O)2]·38H2O: experiment and theory / Y. N. Shvachko, D. V. Starichenko, A. V. Korolev, A. V. Pestov, P. A. Slepukhin, D. W. Boukhvalov // Inorganica chimica acta. - 2018. - V 483. - P480-487 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. |