DFT study of Cobalt-based single-molecule magnet deposition on graphene

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26620%2F21%3APU143706" target="_blank" >RIV/00216305:26620/21:PU143706 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

DFT study of Cobalt-based single-molecule magnet deposition on graphene

Popis výsledku v původním jazyce

Single-molecule magnets (SMMs) are versatile systems that can be integrated into electronic devices. A way to perform such integration is by depositing SMMs onto a solid-state material, combining the magnetic properties of the SMM with the electronic, spintronic and magnetic properties of the substrate. In the present work, we study the adsorption of Co-based SMMs onto graphene at density functional theory (DFT) level, analyzing the adsorption energies, charge transfer, electronic structure and geometric changes of the systems before and after deposition. We discuss how the geometrical changes induced on SMMs by adsorption could change their magnetic properties, encoded by the g-tensor and spin Hamiltonian terms E and D; how magnetic properties can be predicted by CASSCF-NEVPT2** methods, and how they can be experimentally determined by high-field electron paramagnetic resonance (HFEPR) spectroscopy. By studying a particular system, we predict that the mentioned geometrical changes of the molecule can

Název v anglickém jazyce

DFT study of Cobalt-based single-molecule magnet deposition on graphene

Popis výsledku anglicky

Single-molecule magnets (SMMs) are versatile systems that can be integrated into electronic devices. A way to perform such integration is by depositing SMMs onto a solid-state material, combining the magnetic properties of the SMM with the electronic, spintronic and magnetic properties of the substrate. In the present work, we study the adsorption of Co-based SMMs onto graphene at density functional theory (DFT) level, analyzing the adsorption energies, charge transfer, electronic structure and geometric changes of the systems before and after deposition. We discuss how the geometrical changes induced on SMMs by adsorption could change their magnetic properties, encoded by the g-tensor and spin Hamiltonian terms E and D; how magnetic properties can be predicted by CASSCF-NEVPT2** methods, and how they can be experimentally determined by high-field electron paramagnetic resonance (HFEPR) spectroscopy. By studying a particular system, we predict that the mentioned geometrical changes of the molecule can

Druh

O - Ostatní výsledky

CEP obor

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OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2021

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů