Detail projektu

AB-INITIO STUDY OF MAGNETIC PROPERTIES AND SUBSTRATE ADSORPTION OF PARAMAGNETIC MOLECULES

Období řešení: 01.03.2021 — 28.02.2022

Zdroje financování

Vysoké učení technické v Brně - Vnitřní projekty VUT

- plně financující (2021-01-01 - 2022-12-31)

O projektu

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.

Označení

CEITEC-J-21-7508

Originální jazyk

čeština

Řešitelé

Útvary

Magneto-Optická a THz Spektroskopie
- interní (01.01.2021 - 31.12.2021)
Středoevropský technologický institut VUT
- příjemce (01.01.2021 - 31.12.2021)

Výsledky

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