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

čeština

Navarro Giraldo Jorge Andres, M.Sc., Ph.D. - hlavní řešitel
Neugebauer Petr, doc. Dr. Ing., Ph.D. - spoluřešitel

Magneto-Optická a THz Spektroskopie
- odpovědné pracoviště (5.3.2021 - nezadáno)
Středoevropský technologický institut VUT
- odpovědné pracoviště (11.2.2021 - 5.3.2021)
Magneto-Optická a THz Spektroskopie
- interní (1.1.2021 - 31.12.2021)
Středoevropský technologický institut VUT
- příjemce (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

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