Theoretical Magnetic Relaxation and Spin-Phonon Coupling Study in a Series of Molecular Engineering Designed Bridged Dysprosocenium Analogues

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F23%3A73622202" target="_blank" >RIV/61989592:15310/23:73622202 - isvavai.cz</a>

Výsledek na webu

<a href="https://pubs.acs.org/doi/epdf/10.1021/acs.inorgchem.3c02916" target="_blank" >https://pubs.acs.org/doi/epdf/10.1021/acs.inorgchem.3c02916</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.inorgchem.3c02916" target="_blank" >10.1021/acs.inorgchem.3c02916</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Theoretical Magnetic Relaxation and Spin-Phonon Coupling Study in a Series of Molecular Engineering Designed Bridged Dysprosocenium Analogues

Popis výsledku v původním jazyce

A detailed computational study of hypothetical sandwich dysprosium double-decker complexes, bridged by various numbers of aliphatic linkers, was performed to evaluate the effect of the structural modifications on their ground-state magnetic sublevels and assess their potential as candidates for single-molecule magnets (SMMs). The molecular structures of seven complexes were optimized using the TPSSh functional, and the electronic structure and magnetic properties were investigated using the complete active space self-consistent field method (CASSCF). Estimates of the magnetic moment blocking barrier (U-eff) and blocking temperatures (T (B)) are reported. In addition, a new method based on computed derivatives of effective demagnetization barriers U-eff with respect to vibrational normal modes was introduced and applied to evaluate the impact of spin-phonon coupling on the SMM properties. On the basis of the computed parameters, we have identified promising candidates with properties superior to those of the existing single-molecule magnets.

Název v anglickém jazyce

Theoretical Magnetic Relaxation and Spin-Phonon Coupling Study in a Series of Molecular Engineering Designed Bridged Dysprosocenium Analogues

Popis výsledku anglicky

A detailed computational study of hypothetical sandwich dysprosium double-decker complexes, bridged by various numbers of aliphatic linkers, was performed to evaluate the effect of the structural modifications on their ground-state magnetic sublevels and assess their potential as candidates for single-molecule magnets (SMMs). The molecular structures of seven complexes were optimized using the TPSSh functional, and the electronic structure and magnetic properties were investigated using the complete active space self-consistent field method (CASSCF). Estimates of the magnetic moment blocking barrier (U-eff) and blocking temperatures (T (B)) are reported. In addition, a new method based on computed derivatives of effective demagnetization barriers U-eff with respect to vibrational normal modes was introduced and applied to evaluate the impact of spin-phonon coupling on the SMM properties. On the basis of the computed parameters, we have identified promising candidates with properties superior to those of the existing single-molecule magnets.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10402 - Inorganic and nuclear chemistry

Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2023

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

INORGANIC CHEMISTRY

ISSN

0020-1669

e-ISSN

1520-510X

Svazek periodika

62

Číslo periodika v rámci svazku

42

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

"17499–17509"

Kód UT WoS článku

001082559900001

EID výsledku v databázi Scopus

2-s2.0-85175270738