Projects funded by the NCN


Information on the principal investigator and host institution

Information of the project and the call

Keywords

Equipment

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

Information in the final report

  • Publication in academic press/journals (17)
  1. 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
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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
  13. 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
  14. 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
  15. 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
  16. 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
  17. 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