A new generation of paradigms in the molecular magnetism and material sciences. The magnetic anisotropy in complex units, supramolecular systems and at nano-scale
Funded by Romanian CNCS as PCCE9/2010, implemented by six teams from Romanian Universities and Research Institutes.
The magnetic anisotropy in complex units, supramolecular systems and at nano-scale draws a new axis among top subjects of the molecular magnetism, illuminating key factors such as spin coupling, magnetic anisotropy, relaxation and tunneling of magnetization, that govern special properties, like the single molecule and single chain magnet behavior.
On the ground of recent achievements challenging such paradigms both in experiment (chemical synthesis, materials forging, physical measurements) and theory (quantum models and calculations) one delineates coherently new development areas.
The structure of thematic and participation is interdisciplinary, well tempered in the individual competences and collaboration links.
The central idea stays in the detailed structure-property analysis in coordination spheres with intrinsic anisotropy (f-lanthanide complexes, d-transition metal ions like Mn(iii), Co(ii)) used as new building blocks in d-d, d-f and f-f systems.
The project places on equal footing both the synthetic part, including the rational control of the assembling factors (in coordination, supramolecular or lattice systems) and the theoretical one, revealing the electron structure causalities of spin and orbital couplings, drawing landmarks on the way to engineering of special properties and applicability extensions in spintronics and nanodevices. By the attention devoted to the new case studies provided by the experimental part (coordination compounds and materials), we aim to fill the gaps separating the chemist’s vs physicist’s approaches. The understanding at microscopic and mesoscopic levels the of magnetic anisotropy draws a new generation of problems in the modern magnetism.
The team members have rich expertise, illustrated by series of papers published in journals of high impact, general (JACS, Phys. Rev.) or specialized ones (coordination and theoretical chemistry, magnetism, materials), well perfected in international stages and having active interests in creating infrastructures for applied and academic research.
Synthetic Strategies and Goals:
I.1. The Synthesis and Use of Building d Blocks with Intrinsic Magnetic Anisotropy.
I. 2. The Use of f ions as carriers of Magnetic Anisotropy.
I.3. The use of polynuclear building blocks with Intrinsic ferromagnetic coupling.
I.4. Homo-metallic Chains.
I. 5. Hetero-metallic systems.
I.6. Mixed ligand complexes with special stereochemical features as building blocks for further d-f or d-d supramolecular coupling.
I.7. Syntheses of nanostructured materials, by various conventional and unconventional methods.
Theoretical Aims and Advances:
II.1 Non-standard multiconfiguration and Spin-Orbit ab initio calculations, in d, f units and their oligonuclear systems, using the special strategy of assembling the wavefunctions from those of constituting orbital blocks.
II.2. Numerical and analytical models for Ligand Field, spin coupling and anisotropy, assimilating the regularities revealed from ab initio results, parametrically adjustable to the experimental (magnetic and spectroscopic) data.
II.3 Models and calculations on supramolecular effects using original strategies of assembling large wave functions from subsequently prepared MOs of the constituting fragment.
II.4 Deciphering by computational experiments the mechanisms of the high critical temperature family M[TCNE]xyS (TCNE = tetracyanoethylene, S=solvent).
II.5. Spin Hamiltonian developments