I propose a theoretical study of the magnetic properties of several Co- and Mn-based paramagnetic molecules, and their binding on graphene, SiC, gold, and other selected substrates by ab-initio methods such as density functional theory (DFT) and complete active space self-consistent field (CASSCF). By obtaining the magnetic anisotropy, magnetic exchange, and binding energies on substrates, the magnetic properties of the moecules will be predicted, which will be compared with experimental results performed in our group. The studied systems are interesting candidates for next-generation devices.

CEITEC-J-21-7508

Czech

Navarro Giraldo Jorge Andres, M.Sc., Ph.D. - principal person responsible
Neugebauer Petr, doc. Dr. Ing., Ph.D. - fellow researcher

Central European Institute of Technology BUT
- responsible department (11.2.2021 - 5.3.2021)
Magneto-Optical and THz Spectroscopy
- responsible department (5.3.2021 - not assigned)
Magneto-Optical and THz Spectroscopy
- internal (1.1.2021 - 31.12.2021)
Central European Institute of Technology BUT
- beneficiary (1.1.2021 - 31.12.2021)

NAVARRO GIRALDO, J.; HRUBÝ, J.; VAVREČKOVÁ, Š.; FELLNER, O.F.; HAVLÍČEK, L.; HENRY, D.; DE SILVA, S.; HERCHEL, R.; BARTOŠ, M.; ŠALITROŠ, I.; SANTANA, V.; BARBARA, P.; NEMEC, I.; NEUGEBAUER, P. Tetracoordinate Co(ii) complexes with semi-coordination as stable single-ion magnets for deposition on graphene. Physical Chemistry Chemical Physics, 2023, vol. 25, no. 43, p. 29516-29530. ISSN: 1463-9084.
Detail

Responsibility: Navarro Giraldo Jorge Andres, M.Sc., Ph.D.