Ferrimagnetism in 2D networks of porphyrin-X and -XO (X=Sc, ... ,Zn) with acetylene bridges

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

卷:401

Article

Wierzbowska, Malgorzata¹  Sobolewski, Andrzej L.¹ 

[1] Polish Acad Sci, Inst Phys, PL-02668 Warsaw, Poland

关键词: 2D metal-organic frameworks;    Porphyrins;    3d TM;    pSIC;    Ferrimagnetism;   

DOI  :  10.1016/j.jmmm.2015.10.046

来源: Elsevier

【 摘 要 】

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 0 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. (C) 2015 Elsevier B.V. All rights reserved.

【 授权许可】

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