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Tetracoordinate Co(ii) complexes with semi-coordination as stable single-ion magnets for deposition on graphene
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SYSNO ASEP 0578593 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Tetracoordinate Co(ii) complexes with semi-coordination as stable single-ion magnets for deposition on graphene Tvůrce(i) Giraldo, J. N. (CZ)
Hrubý, J. (CZ)
Vavrečková, Š. (CZ)
Fellner, O. F. (CZ)
Havlíček, Lubomír (UFM-A)
Henry, D. (US)
de Silva, S. (US)
Herchel, R. (CZ)
Bartoš, M. (CZ)
Šalitroš, I. (CZ)
Santana, V. T. (CZ)
Barbara, P. (US)
Němec, I. (CZ)
Neugebauer, P. (CZ)Celkový počet autorů 14 Zdroj.dok. Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 25, č. 43 (2023), s. 29516-29530Poč.str. 15 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova total - energy calculations ; molecule magnet ; zero-field ; basic-sets ; electron-localization Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Obor OECD Physical chemistry Způsob publikování Open access Institucionální podpora UFM-A - RVO:68081723 UT WOS 001094068300001 EID SCOPUS 85175583167 DOI 10.1039/d3cp01426f Anotace We present a theoretical and experimental study of two tetracoordinate Co(ii)-based complexes with semi-coordination interactions, i.e., non-covalent interactions involving the central atom. We argue that such interactions enhance the thermal and structural stability of the compounds, making them appropriate for deposition on substrates, as demonstrated by their successful deposition on graphene. DC magnetometry and high-frequency electron spin resonance (HF-ESR) experiments revealed an axial magnetic anisotropy and weak intermolecular antiferromagnetic coupling in both compounds, supported by theoretical predictions from complete active space self-consistent field calculations complemented by N-electron valence state second-order perturbation theory (CASSCF-NEVPT2), and broken-symmetry density functional theory (BS-DFT). AC magnetometry demonstrated that the compounds are field-induced single-ion magnets (SIMs) at applied static magnetic fields, with slow relaxation of magnetization governed by a combination of quantum tunneling, Orbach, and direct relaxation mechanisms. The structural stability under ambient conditions and after deposition was confirmed by X-ray photoelectron spectroscopy (XPS) and Raman spectroscopy. Theoretical modeling by DFT of different configurations of these systems on graphene revealed n-type doping of graphene originating from electron transfer from the deposited molecules, confirmed by electrical transport measurements and Raman spectroscopy. Pracoviště Ústav fyziky materiálu Kontakt Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Rok sběru 2024 Elektronická adresa https://pubs.rsc.org/en/content/articlelanding/2023/CP/D3CP01426F
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