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Computational Approach To Understand the Adsorption Behavior of Iron(II) Phthalocyanine on the Doped Graphene Surface

Sarmah, Amrit, Hobza, Pavel
Journal of physical chemistry 2019 v.123 no.11 pp. 6717-6724
adsorption, density functional theory, graphene, iron, magnetic properties, magnetism
We have employed dispersion-corrected density functional theory (DFT-D)-based calculations to elucidate the adsorption behavior of Iron(II) phthalocyanine on the doped graphene surface, which is also experimentally tailored recently. The experimental realization of electronic modulations through noncovalent interactions is well-appreciated from the electronic structure calculations. It is important to note that the spin-dependent electronic properties of the iron(II) phthalocyanine can be precisely tuned depending on the nature of the graphene surface beneath. Qualitative interpretations of the forces instituted from the interaction between the disintegrated magnetic moment of the components are also realized (based on some analytical expression). Further, the compelling, magnetic perturbations accounted from the long-range interaction in the overall system are addressed through a series of systematic investigations. Current findings ingrained the manipulation of electronic and magnetic properties of the adsorbate at the molecule–substrate interface and have opened up a promising avenue for the spintronic device fabrication.