Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Bukhvalov Danil | - |
dc.date.accessioned | 2019-12-09T17:56:38Z | - |
dc.date.available | 2019-12-09T17:56:38Z | - |
dc.date.issued | 2018-10 | - |
dc.identifier.citation | INORGANICA CHIMICA ACTA, v. 483, page. 480-487 | en_US |
dc.identifier.issn | 0020-1693 | - |
dc.identifier.issn | 1873-3255 | - |
dc.identifier.uri | https://www.sciencedirect.com/science/article/pii/S002016931830478X?via%3Dihub | - |
dc.identifier.uri | https://repository.hanyang.ac.kr/handle/20.500.11754/120317 | - |
dc.description.abstract | Comprehensive experimental and theoretical study of atomic and magnetic structure of the 18-nuclei complex [Ni-6(Pymeid)(6)Ni-12(OH)(6)(mu 3OH)(16)Cl-2 (H2O)(2)] 38H(2)O (H(2)pymeid - N-(2-pyridyl)methyliminodipropionic acid) with rare polycubane planar architecture is reported. Magnetic moments of Ni-II ions (S = 1) in the sectional metal-oxygen Ni-18 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 T-b = 14.3 K. The ac - susceptibility, chi '', obeys the Arrhenius law with the effective barrier U-eff = 18.9 cm(-1) (27.2 K). QTM regime is observed at T <= 8 K. Magnetic anisotropy is characterized by remanent magnetization M-0 = 0.7 mu(B) and coercive field H-c = 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. | en_US |
dc.description.sponsorship | The work was supported by the topic "Spin" No AAAA-A18-118020290104-2. DWB acknowledge computational support from the CAC of KIAS. | en_US |
dc.language.iso | en_US | en_US |
dc.publisher | ELSEVIER SCIENCE SA | en_US |
dc.subject | High spin complexes | en_US |
dc.subject | Cubane structure | en_US |
dc.subject | Single-molecule magnet (SMM) | en_US |
dc.subject | SQUID magnetometry | en_US |
dc.subject | DFT calculations | en_US |
dc.subject | Superexchange interactions | en_US |
dc.title | Planar polycubane single-molecule magnet [Ni-6(Pymeid)(6)Ni-12(OH)(6)(mu 3OH)(16)Cl-2 (H2O)(2)]center dot 38H(2)O: Experiment and theory | en_US |
dc.type | Article | en_US |
dc.relation.volume | 483 | - |
dc.identifier.doi | 10.1016/j.ica.2018.08.035 | - |
dc.relation.page | 480-487 | - |
dc.relation.journal | INORGANICA CHIMICA ACTA | - |
dc.contributor.googleauthor | Shvachko, Yu N. | - |
dc.contributor.googleauthor | Starichenko, D., V | - |
dc.contributor.googleauthor | Korolev, A., V | - |
dc.contributor.googleauthor | Pestov, A., V | - |
dc.contributor.googleauthor | Slepukhin, P. A. | - |
dc.contributor.googleauthor | Boukhvalov, D. W. | - |
dc.relation.code | 2018002898 | - |
dc.sector.campus | S | - |
dc.sector.daehak | COLLEGE OF NATURAL SCIENCES[S] | - |
dc.sector.department | DEPARTMENT OF CHEMISTRY | - |
dc.identifier.pid | danil | - |
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