at Google ScholarTitle 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 > Chair Experimental Physics XI - Functional Nanostructures Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Chair Experimental Physics XI - Functional Nanostructures > Chair Experimental Physics XI - Functional Nanostructures - Univ.-Prof. Dr. Axel Enders Faculties Faculties > Faculty of Mathematics, Physics und Computer Science Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics |
| 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 |