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Issue 3, 2012
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The magnetic coupling in manganese-based dinuclear superhalogens and their analogues. A theoretical characterization from a combined DFT and BS study

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Abstract

The structures, relative stabilities, vertical detachment energies and magnetic coupling properties of a series of manganese-based dinuclear superhalogens and their isoelectronic analogues are explored via a combined density functional theory and broken symmetry study. Both the capabilities of various exchange–correlation functionals and basis set effects are investigated. The large magnitudes of the calculated exchange coupling constants indicate clearly the apparent molecular magnetism of these new types of superhalogen. Encouragingly, the high possibility of the coexistence of both high stability and strong magnetic coupling in these new polynuclear superhalogens is also confirmed. Besides these, the larger magnitudes of the calculated coupling constants of iron-based clusters here, compared with the homodinuclear [Mn2Cl5]cluster, demonstrate the possibility of the existence of strong magnetic coupling in potential iron-based homo- and heterodinuclear superhalogens. The analysis of spin density distribution is also performed in order to understand the coupling mechanisms.

Graphical abstract: The magnetic coupling in manganese-based dinuclear superhalogens and their analogues. A theoretical characterization from a combined DFT and BS study

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The article was received on 14 Sep 2011, accepted on 26 Oct 2011 and first published on 07 Dec 2011


Article type: Paper
DOI: 10.1039/C1CP22928A
Citation: Phys. Chem. Chem. Phys., 2012,14, 1121-1130
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    The magnetic coupling in manganese-based dinuclear superhalogens and their analogues. A theoretical characterization from a combined DFT and BS study

    B. Yin, J. Li, H. Bai, Z. Wen, Z. Jiang and Y. Huang, Phys. Chem. Chem. Phys., 2012, 14, 1121
    DOI: 10.1039/C1CP22928A

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