Ferrimagnetism in 2D networks of porphyrin-X and -XO (X=Sc,...,Zn) with acetylene bridges
| Autor: | Wierzbowska, Malgorzata, Sobolewski, Andrzej L. |
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| Rok vydání: | 2015 |
| Předmět: | |
| Zdroj: | Journal of Magnetism and Magnetic Materials 401, 304-309 (2016) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1016/j.jmmm.2015.10.046 |
| Popis: | Magnetism in 2D networks of the acetylene-bridged transition metal porphyrins M(P)-2(C-C)-2 (denoted P-TM), and oxo-TM-porphyrins OM(P)-2(C-C)-2 (denoted P-TMO), is studied with the density functional theory (DFT) and the self-interaction corrected pseudopotential scheme (pSIC). Addition of oxygen lowers magnetism of P-TMO with respect to the corresponding P-TM for most of the first-half $3d$-row TMs. In contrast, binding O with the second-half $3d$-row TMs or Sc increases the magnetic moments. Ferrimagnetism is found for the porphyrin networks with the TMs from V to Co and also for these cases with oxygen. This is a long-range effect of the delocalized spin-polarization, extended even to the acetylene bridges. Comment: 8 pages, 1 table, 5 figures |
| Databáze: | arXiv |
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