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

0503934 - ÚOCHB 2020 RIV US eng J - Článek v odborném periodiku
Sarmah, Amrit - Hobza, Pavel
Computational Approach To Understand the Adsorption Behavior of Iron(II) Phthalocyanine on the Doped Graphene Surface.
Journal of Physical Chemistry C. Roč. 123, č. 11 (2019), s. 6717-6724. ISSN 1932-7447. E-ISSN 1932-7455
Grant CEP: GA ČR(CZ) GX19-27454X
Institucionální podpora: RVO:61388963
Klíčová slova: electronic properties * magnetic properties * approximation
Obor OECD: Physical chemistry
Impakt faktor: 4.189, rok: 2019
Způsob publikování: Omezený přístup
https://pubs.acs.org/doi/10.1021/acs.jpcc.8b11357

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.
Trvalý link: http://hdl.handle.net/11104/0296762