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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

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10402 - Inorganic and nuclear chemistry

Result continuities

  • Project

  • 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