Publication detail

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

NAVARRO GIRALDO, J. HRUBÝ, J. VAVREČKOVÁ, Š. SOJKA, A. BARTOŠ, M. NEMEC, I. NEUGEBAUER, P. HERCHEL, R. MASARYK, L. MONCOL, J.

Original Title

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

Type

presentation, poster

Language

English

Original Abstract

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 induce small changes in the g-factor, but greater ones in E and D. **complete-active space self-consistent field N-electron valence second-order perturbation theory

Keywords

Single-molecule magnets; SMMs; graphene; deposition on surfaces; DFT; CASSCF; HFEPR

Authors

NAVARRO GIRALDO, J.; HRUBÝ, J.; VAVREČKOVÁ, Š.; SOJKA, A.; BARTOŠ, M.; NEMEC, I.; NEUGEBAUER, P.; HERCHEL, R.; MASARYK, L.; MONCOL, J.

Released

17. 6. 2021

Location

Manchester

Pages from

1

Pages to

1

Pages count

1

BibTex

@misc{BUT176837,
  author="Jorge Andres {Navarro Giraldo} and Jakub {Hrubý} and Šárka {Vavrečková} and Antonín {Sojka} and Miroslav {Bartoš} and Ivan {Nemec} and Petr {Neugebauer} and Radovan {Herchel} and Lukáš {Masaryk} and Ján {Moncol}",
  title="DFT study of Cobalt-based single-molecule magnet deposition on graphene",
  year="2021",
  pages="1--1",
  address="Manchester",
  note="presentation, poster"
}

Documents

Navarro_poster_ICMM3.pdf