Are Inorganic Single-Molecule Magnets a Possibility? A Theoretical Insight into Dysprosium Double-Deckers with Inorganic Ring Systems
Identifikátory výsledku
Kód výsledku v IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F19%3A73598083" target="_blank" >RIV/61989592:15310/19:73598083 - isvavai.cz</a>
Výsledek na webu
<a href="https://pubs.acs.org/doi/10.1021/acs.inorgchem.9b02039" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.inorgchem.9b02039</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.inorgchem.9b02039" target="_blank" >10.1021/acs.inorgchem.9b02039</a>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Are Inorganic Single-Molecule Magnets a Possibility? A Theoretical Insight into Dysprosium Double-Deckers with Inorganic Ring Systems
Popis výsledku v původním jazyce
Computational studies of sandwich dysprosium double-decker complexes [Dy(L)(2)](+/3+) as candidates for single-ion magnets with several inorganic aromatic ring systems (P-5(-), N-5(-), B3N3H6, B3P3H6, B3S3H3) have been performed. The molecular structures were optimized with the TPSSh functional, and the ground state properties were investigated with the complete active space SCF method (CASSCF) complemented by the dynamic correlation dressed correction (DCD-CAS(2)) or NEVPT2. Besides the evaluation of the magnetic moment blocking barrier, the impact of the molecular vibration on the relaxation of magnetization was also inspected. We were able to make predictions about the performance of those molecules as single-molecule magnets, where estimated effective energy barrier, U-eff, values are as high as 1475 K in the case of [Dy(N-5)(2)](-), which is the most anisotropic complex from our choice of studied compounds, making them a potentially very effective carbon-free alternative to organometallic double-decker dysprosocenium high-temperature single-molecule magnets.
Název v anglickém jazyce
Are Inorganic Single-Molecule Magnets a Possibility? A Theoretical Insight into Dysprosium Double-Deckers with Inorganic Ring Systems
Popis výsledku anglicky
Computational studies of sandwich dysprosium double-decker complexes [Dy(L)(2)](+/3+) as candidates for single-ion magnets with several inorganic aromatic ring systems (P-5(-), N-5(-), B3N3H6, B3P3H6, B3S3H3) have been performed. The molecular structures were optimized with the TPSSh functional, and the ground state properties were investigated with the complete active space SCF method (CASSCF) complemented by the dynamic correlation dressed correction (DCD-CAS(2)) or NEVPT2. Besides the evaluation of the magnetic moment blocking barrier, the impact of the molecular vibration on the relaxation of magnetization was also inspected. We were able to make predictions about the performance of those molecules as single-molecule magnets, where estimated effective energy barrier, U-eff, values are as high as 1475 K in the case of [Dy(N-5)(2)](-), which is the most anisotropic complex from our choice of studied compounds, making them a potentially very effective carbon-free alternative to organometallic double-decker dysprosocenium high-temperature single-molecule magnets.
Klasifikace
Druh
J<sub>imp</sub> - Článek v periodiku v databázi Web of Science
CEP obor
—
OECD FORD obor
10402 - Inorganic and nuclear chemistry
Návaznosti výsledku
Projekt
—
Návaznosti
S - Specificky vyzkum na vysokych skolach
Ostatní
Rok uplatnění
2019
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
INORGANIC CHEMISTRY
ISSN
0020-1669
e-ISSN
—
Svazek periodika
58
Číslo periodika v rámci svazku
20
Stát vydavatele periodika
US - Spojené státy americké
Počet stran výsledku
12
Strana od-do
14046-14057
Kód UT WoS článku
000492117900054
EID výsledku v databázi Scopus
2-s2.0-85073154301