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The Electronic Structure Signature of the Spin Cross-Over Transition of [Co(dpzca)₂]

Title data

Zhang, Xin ; Mu, Sai ; Liu, Yang ; Luo, Jian ; Zhang, Jian ; N’Diaye, Alpha T. ; Enders, Axel ; Dowben, Peter A.:
The Electronic Structure Signature of the Spin Cross-Over Transition of [Co(dpzca)₂].
In: Zeitschrift für Physikalische Chemie : International Journal of Research in Physical Chemistry and Chemical Physics. Vol. 232 (2018) Issue 4 . - pp. 445-458.
ISSN 0942-9352
DOI: https://doi.org/10.1515/zpch-2017-0932

Abstract in another language

The unoccupied electronic structure of the spin crossover molecule cobalt (II) N-(2-pyrazylcarbonyl)-2-pyrazinecarboxamide, [Co(dpzca)2] was investigated, using X-ray absorption spectroscopy (XAS) and compared with magnetometry (SQUID) measurements. The temperature dependence of the XAS and molecular magnetic susceptibility χmT are in general agreement for [Co(dpzca)2], and consistent with density functional theory (DFT). This agreement of magnetic susceptibility and X-ray absorption spectroscopy provides strong evidence that the changes in magnetic moment can be ascribed to changes in electronic structure. Calculations show the choice of Coulomb correlation energy U has a profound effect on the electronic structure of the low spin state, but has little influence on the electronic structure of the high spin state. In the temperature dependence of the XAS, there is also evidence of an X-ray induced excited state trapping for [Co(dpzca)2] at 15 K.

Further data

Item Type: Article in a journal
Refereed: Yes
Keywords: Keywords: cobalt (II) N-(2-pyrazylcarbonyl)-2-pyrazinecarboxamide; density functional theory; spin crossover transition; X-ray induced excited state trapping
Institutions of the University: Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Lehrstuhl Experimentalphysik XI - Funktionelle Nanostrukturen
Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Lehrstuhl Experimentalphysik XI - Funktionelle Nanostrukturen > Lehrstuhl Experimentalphysik XI - Funktionelle Nanostrukturen - Univ.-Prof. Dr. Axel Enders
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 530 Physics
Date Deposited: 11 Oct 2019 07:16
Last Modified: 11 Oct 2019 07:16
URI: https://eref.uni-bayreuth.de/id/eprint/52722