Projects funded by the NCN

Information on the principal investigator and host institution

Information of the project and the call

Keywords

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Rational design of molecular nanomagnets: synthesis, characterization, theoretical description and computational modeling of their properties.

2016/21/B/ST4/02064

Keywords:

Molecular nanomagnets (MNM) Single-molecule magnets (SMM) Single-ion magnets (SIM) Coordination polymers/single-chain magnets (SCM) Macroscopic quantum tunneling of magnetization (MQTM) Electron magnetic resonance / electron paramagnetic resonance (EMR/EPR) EMR at high magnetic fields and high frequencies (HMF-EMR) Optical spectroscopy Magnetism and magnetic susceptibility Transition-metal (3d) and rare-earth (4f) ions in coordination compounds Schiff bases Supramolecular architectures Spin Hamiltonian (SH): effective SH and generalized SH (GSH) Crystal field / ligand field (CF/LF) Zero-field splitting (ZFS) Superposition model (SPM) Computational modeling Quantum chemistry methods - DFT / ab initio

Descriptors:

  • ST4_15: Colloid chemistry
  • ST4_7: Electrochemistry, microfluidics in chemistry, sensors
  • ST3_12: Molecular electronics

Panel:

ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development

Host institution :

Uniwersytet im. Adama Mickiewicza w Poznaniu, Wydział Chemii

woj. wielkopolskie

Other projects carried out by the institution 

Principal investigator (from the host institution):

prof. Czesław Rudowicz 

Number of co-investigators in the project: 17

Call: OPUS 11 - announced on 2016-03-15

Amount awarded: 1 200 090 PLN

Project start date (Y-m-d): 2017-03-01

Project end date (Y-m-d): 2022-02-28

Project duration:: 60 months (the same as in the proposal)

Project status: Project settled

Project description

Download the project description in a pdf file

Note - project descriptions were prepared by the authors of the applications themselves and placed in the system in an unchanged form.

Equipment purchased [PL]

  1. Membranowa pompa próżniowa z manualnym kontrolerem próżni (4 999 PLN)
  2. Monitor komputerowy (1 431 PLN)
  3. Przepływowy kriostat helowy OPTISTAT CF z okienkami optycznymi kwarcowymi, zakres temperatury pracy 4-500K. (120 000 PLN)
  4. Licencja dla grupy akademickiej na pakiet komputerowy "Molcas" (14 030 PLN)
  5. Licencja dla grupy akademickiej na pakiet komputerowy "Molcas" (15 000 PLN)

Information in the final report

  • Publication in academic press/journals (17)
  1. DFT computations combined with semiempirical modeling of variations with temperature of spectroscopic and magnetic properties of Gd3+-doped PbTiO3
    Authors:
    M. Açıkgöz, L. Mollabashi, S. Rahimi, S. Jalali-Asadabadi, C. Rudowicz
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2023, tom: 25, strony: 3986 – 4004), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/D2CP03098E - link to the publication
  2. Determination of the g-factors measured by EPR based on theoretical crystal field and superposition model analyses for lanthanide-based magnetically concentrated crystals - case study: double tungstates and molybdates
    Authors:
    H.G. Liu, C. Rudowicz, P. Gnutek
    Academic press:
    Philosophical Magazine (rok: 2019, tom: 99, strony: 224-246), Wydawca: Taylor and Francis Online
    Status:
    Published
    DOI:
    10.1080/14786435.2018.1532124 - link to the publication
  3. Origin of the Ground Kramers Doublets for Co2+( 3d7) Ions with the Effective Spin 3/2 Versus the Fictitious 'Spin' ½
    Authors:
    Danuta Piwowarska, Paweł Gnutek, Czesław Rudowicz
    Academic press:
    Applied Magnetic Resonance (rok: 2019, tom: 50, strony: 797-808), Wydawca: Springer Vienna
    Status:
    Published
    DOI:
    10.1007/s00723-018-1080-4 - link to the publication
  4. New modular organic platform for understanding the effect of structural changes on slow magnetic relaxation in mononuclear octahedral copper(II) complexes
    Authors:
    Dawid Marcinkowski, Ariel Adamski, Maciej Kubicki, Giuseppe Consiglio, Violetta Patroniak, Tomasz Ślusarski, Muhammed Açıkgöz, Daria Szeliga, Nahir Vadra, Mirosław Karbowiak, Ireneusz Stefaniuk, Czesław Rudowicz, Adam Gorczyński, Maria Korabik
    Academic press:
    Inorganic Chemistry (rok: 2021, ), Wydawca: American Chemical Society
    Status:
    Submitted
    DOI:
    10.26434/chemrxiv-2021-gzrgj-v2 - link to the publication
  5. Can the correspondence principle lead to improper relations between the uniaxial magnetic anisotropy constant K and the axial zero-field splitting parameter D for adatoms on surfaces?
    Authors:
    Czesław Rudowicz, Krzysztof Tadyszak, Tomasz Ślusarski
    Academic press:
    Journal of Magnetism and Magnetic Materials (rok: 2019, tom: 471, strony: 89-96), Wydawca: elsevier
    Status:
    Published
    DOI:
    10.1016/j.jmmm.2018.09.050 - link to the publication
  6. Modeling the zero-field splitting parameters and local structure of Co2+ ions doped into PbMoO4 crystal based on crystal field approach and superposition model analysis
    Authors:
    Danuta Piwowarska, Paweł Gnutek, Czesław Rudowicz
    Academic press:
    Optical Materials (rok: 2018, tom: 84, strony: 466-474), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.optmat.2018.07.003 - link to the publication
  7. Implications of direct conversions of crystal field parameters into zero-field splitting ones - Case study: Superposition model analysis for Cr3+ ions at orthorhombic sites in LiKSO4
    Authors:
    Sangita Pandey, Ram Kripal, Awadhesh Kumar Yadav, Muhammed Açıkgoz, Paweł Gnutek, Czesław Rudowicz
    Academic press:
    Journal of Luminescence (rok: 2021, tom: 230, strony: 117548), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.jlumin.2020.117548 - link to the publication
  8. Modeling spin Hamiltonian parameters for Fe2+ adatoms on Cu2N/Cu (1 0 0) surface: Semiempirical microscopic spin Hamiltonian approach
    Authors:
    Czesław Rudowicz, Krzysztof Tadyszak, Tomasz Ślusarski
    Academic press:
    Journal of Magnetism and Magnetic Materials (rok: 2019, tom: 485, strony: 381-390), Wydawca: elsevier
    Status:
    Published
    DOI:
    10.1016/j.jmmm.2019.04.099 - link to the publication
  9. Superposition model in electron magnetic resonance spectroscopy – a primer for experimentalists with illustrative applications and literature database
    Authors:
    Czesław Rudowicz, PaweŁ Gnutek & Muhammed Açikgöz
    Academic press:
    Applied Spectroscopy Reviews (rok: 2019, tom: 54, strony: 673-718), Wydawca: Taylor and Francis Online
    Status:
    Published
    DOI:
    10.1080/05704928.2018.1494601 - link to the publication
  10. Temperature and pressure dependence of local structural changes around Gd3+ centers in RAl3(BO3)4 crystals: Modeling zero-field splitting parameters
    Authors:
    Muhammed Açıkgöz, Czesław Rudowicz
    Academic press:
    Polyhedron (rok: 2018, tom: 150, strony: 15-20), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.poly.2018.04.032 - link to the publication
  11. Importance of the fourth-rank zero field splitting parameters for Fe2+ (S = 2) adatoms on the CuN/Cu(100) surface evidenced by their determination based on DFT and experimental data
    Authors:
    Michał Kozanecki and Czesław Rudowicz
    Academic press:
    Physical Chemistry Chemical Physics (rok: 2020, tom: 22, strony: 19837-19844), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/d0cp02986f - link to the publication
  12. Method for determination of the fourth-rank zero field splitting parameters from the zero field energy levels for spin S̃= 2 systems – Case studies: Fe2+ ions in [Fe(H2O)6](NH4)2(SO4)2 and forsterite (Fe2+:Mg2SiO4), and Cr2+ ions in (ND4)2Cr(D2O)6(SO4)2 and Rb2Cr(D2O)6(SO4)2
    Authors:
    Michał Kozanecki, Czesław Rudowicz
    Academic press:
    Journal of Magnetism and Magnetic Materials (rok: 2020, tom: 493, strony: 165670), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.jmmm.2019.165670 - link to the publication
  13. Analysis of crystal-field effect on luminescence spectra of Mn4+ (3d3) ion-doped double perovskite La2ZnTiO6 phosphor by semiempirical computations: exchange charge model and superposition model†
    Authors:
    Anwesha Biswas, Shankhanil Sarkar, Yatramohan M. Jana, Saikat Nandi, Debasish Swarnakar, Czesław Rudowicz, Muhammed Açıkgöz and Nicolae M. Avram
    Academic press:
    Journal of Materials Chemistry C (rok: 2022, tom: 10, strony: 4355-4364), Wydawca: The Royal Society of Chemistry
    Status:
    Accepted for publication
    DOI:
    10.1039/D2TC00407K - link to the publication
  14. Modeling Spin Hamiltonian Parameters for Fe2+ (S=2) Adatoms on Cu2N/Cu(100) Surface Using Semiempirical and Density Functional Theory Approaches
    Authors:
    C. Rudowicz, K. Tadyszak, T. Ślusars ki, Marcos Verissimo? Alves, M. Kozanecki
    Academic press:
    Applied Magnetic Resonance (rok: 2019, tom: 50, strony: 769-783), Wydawca: Springer Link
    Status:
    Published
    DOI:
    10.1007/s00723-018-1059-1 - link to the publication
  15. New field-induced single ion magnets based on prolate Er(III) and Yb(III) ions: tuning the energy barrier Ueff by the choice of counterions within an N3-tridentate Schiff-base scaffold
    Authors:
    Adam Gorczyński, Dawid Marcinkowski, Maciej Kubicki, Marta Löffler, Maria Korabik, Mirosław Karbowiak, Piotr Wiśniewski, Czesław Rudowicz and Violetta Patroniak
    Academic press:
    INORGANIC CHEMISTRY FRONTIERS (rok: 2018, tom: 5, strony: 605-618), Wydawca: Royal Society of Chemistry
    Status:
    Published
    DOI:
    10.1039/c7qi00727b - link to the publication
  16. Selection rules in electron magnetic resonance (EMR) spectroscopy and related techniques: Fundamentals and applications to modern case systems
    Authors:
    Czesław Rudowicz, Piotr Cecot, Mikołaj Krasowski
    Academic press:
    Physica B: Physics of Condensed Matter (rok: 2021, tom: 608, strony: 412863), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.physb.2021.412863 - link to the publication
  17. Temperature dependence of local structural changes around transition metal centers Cr3þ and Mn2þ in RAl3(BO3)4 crystals studied by EMR
    Authors:
    Muhammed Açıkgoz, Czesław Rudowicz, Paweł Gnutek
    Academic press:
    Optical Materials (rok: 2017, tom: 73, strony: 124-131), Wydawca: Elsevier
    Status:
    Published
    DOI:
    10.1016/j.optmat.2017.07.052 - link to the publication

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