2015/02/28 by Malgorzata Wierzbowska, Małgorzata Wierzbowska, Andrzej L. Sobolewski · 11 citations
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Acetylene #Catalysis #Chemistry #Computational chemistry #Condensed matter physics #Crystallography #Delocalized electron #Density functional theory #Ferrimagnetism #Graphene research and applications #Magnetic field #Magnetism #Magnetization #Materials science #Photochemistry #Physics #Porphyrin #Porphyrin and Phthalocyanine Chemistry #Pseudopotential #Surface Chemistry and Catalysis #Transition metal #cond-mat.mtrl-sci
paper · pdf · doi:10.1016/j.jmmm.2015.10.046
published in Journal of Magnetism and Magnetic Materials 401, 304-309 (Elsevier BV) · 8 pages, 1 table, 5 figures
openalex publication_date 2015/10/22 · arxiv created 2015/10/23 · arxiv updated 2015/10/26 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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.