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Computational Approach To Understand the Adsorption Behavior of Iron(II) Phthalocyanine on the Doped Graphene Surface
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SYSNO ASEP 0503934 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Computational Approach To Understand the Adsorption Behavior of Iron(II) Phthalocyanine on the Doped Graphene Surface Tvůrce(i) Sarmah, Amrit (UOCHB-X) ORCID
Hobza, Pavel (UOCHB-X) RID, ORCIDZdroj.dok. Journal of Physical Chemistry C. - : American Chemical Society - ISSN 1932-7447
Roč. 123, č. 11 (2019), s. 6717-6724Poč.str. 8 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova electronic properties ; magnetic properties ; approximation Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Obor OECD Physical chemistry CEP GX19-27454X GA ČR - Grantová agentura ČR Způsob publikování Omezený přístup Institucionální podpora UOCHB-X - RVO:61388963 UT WOS 000462260700046 EID SCOPUS 85063352614 DOI 10.1021/acs.jpcc.8b11357 Anotace 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. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Rok sběru 2020 Elektronická adresa https://pubs.acs.org/doi/10.1021/acs.jpcc.8b11357
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