Theoretical Magnetic Relaxation and Spin-Phonon Coupling Study in a Series of Molecular Engineering Designed Bridged Dysprosocenium Analogues
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Theoretical Magnetic Relaxation and Spin-Phonon Coupling Study in a Series of Molecular Engineering Designed Bridged Dysprosocenium Analogues
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10402 - Inorganic and nuclear chemistry
Result continuities
Project
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Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
INORGANIC CHEMISTRY
ISSN
0020-1669
e-ISSN
1520-510X
Volume of the periodical
62
Issue of the periodical within the volume
42
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
"17499–17509"
UT code for WoS article
001082559900001
EID of the result in the Scopus database
2-s2.0-85175270738