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Issue 48, 2017
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Reversible switching of the spin state in a manganese phthalocyanine molecule by atomic nitrogen

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Abstract

Reversible control of the spin state of an organic molecule is significant for the development of molecular spintronic devices. Here, density functional theory calculations have been performed to study the adsorption of atomic nitrogen on a single manganese phthalocyanine (MnPc) molecule, three-layered MnPc, and MnPc on an Fe(100) surface. For all three cases, the N atom strongly adsorbs on top of the Mn atom and induces a significant variation of the geometric, electronic and magnetic properties. After N adsorption, an energy gap appears and the electronic states become unpolarized. Different functionals including three hybrid functionals are used in these calculations, and all yield a switchable spin state.

Graphical abstract: Reversible switching of the spin state in a manganese phthalocyanine molecule by atomic nitrogen

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Publication details

The article was received on 28 Sep 2017, accepted on 22 Nov 2017 and first published on 22 Nov 2017


Article type: Paper
DOI: 10.1039/C7CP06641D
Citation: Phys. Chem. Chem. Phys., 2017,19, 32655-32662
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    Reversible switching of the spin state in a manganese phthalocyanine molecule by atomic nitrogen

    X. Sun, Z. Y. Li, M. Jibran, A. Pratt, Y. Yamauchi and B. Wang, Phys. Chem. Chem. Phys., 2017, 19, 32655
    DOI: 10.1039/C7CP06641D

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