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

Result code in 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>

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language description

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

Czech name

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Czech description

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Type

O - Miscellaneous

CEP classification

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OECD FORD branch

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

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

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

Publication year

2021

Confidentiality

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