Laboratory for Molecular Magnetic Nanomaterials

Scientific results:

1. We have synthesized and comprehensively studied a number of single-ion magnets based on complexes of transition and rare-earth metals with coordination environments, found the magneto-structural correlations, experimentally and theoretically studied the features of magnetic anisotropy and spin relaxation in such complexes.
2. Our researchers have determined the main electronic and vibronic mechanisms responsible for the emergence of magnetoelectric effect in mixed-valence (MV) clusters of various types, developed theoretical models of such systems, developed criteria for the targeted design of spin-switchable molecular magnetic systems and spin qubits with quantum entanglement controlled by an external magnetic field.
3. We have identified the role of molecular oscillations and phonons in the phenomenon of spin crossover in molecular crystals as well as found the physical mechanism of the emergence of multi-step spin transitions in crystals based on polynuclear metal complexes.
4. Our researchers have obtained several results that are of interest to the researchers of the rational design of molecular quantum cellular automata (QCA), in particular, we have proven the advantage of QCA based on bi-dimer square cells in comparison with tetramer cells, we have put forward and confirmed with computations a hypothesis on the possibility of extending the class of molecules used as cells by including MV clusters with double exchange in this class, as well as clusters with a disrupted limit of strong Coulomb interactions and strong vibronic interaction.
5. We have solved several current problems related to the theory of double exchange and vibronic interactions in MV, in particular, we have determined the role of vibronic interactions with intercentral oscillations in the effect of pairwise charge delocalization in trigonal trimers of MV (delocalization of a spare electron in two out of three metallocenters), explained the unusual antiferromagnetic effect of double exchange in square planar tetramers of Mvs with two delocalized electrons, finally, we have developed VIBPACK, a highly efficient computer program for computing the vibronic energy spectrum and magnetic properties of complex polynuclear MV clusters. 

Implemented results of research:

The obtained scientific results are fundamental and significantly contribute to the creation of molecular electronics, spintronics and quantum computing. 

Education and career development:

• Two Candidate of Sciences dissertations 7 bachelor’s and master’s degree theses have been prepared and defended.
• Members of the academic team actively participate in education activity and training pedagogical personnel. The leading scientist and the members of the academic team provide training  in the domain of the project. In 2017 and 2018, we conducted two scientific seminars «Exchange clusters and mixed-valence systems for the creation of switchable magnetic systems, cells for quantum cellular automata and single-molecule magnets» and «Single-molecule magnets and spin switches: from molecular magnetism to molecular spintronics», to which foreign researchers were invited.
• The leading scientist has developed the lecture course «Theoretical foundations of molecular magnetism» for sixth-year students of the Faculty of Fundamental Physico-chemical Engineering of Moscow State University.
• In 2020, we have developed and launched the education program «Quantum chemical design of molecular magnetic switchable systems».  

Collaborations:

Over the course of the existence of the Laboratory, we have been actively pursuing international collaboration within which we have conducted joint research and academic seminars. The following organizations collaborated with our Laboratory:

• Molecular Science Institute of the University of Valencia, Spain (experimental and theoretical research of single-ion magnets, single-molecule magneto-electrics and molecular quantum cellular automata).
• Ben-Gurion University of the Negev, Be’er Sheva, Israel (vibronic theory of mixed-valence clusters and quantum cellular automata).
• Ariel University, Ariel, Israel (quantum chemical modeling of molecular quantum cellular automata).
• Institute of Applied Physics of the Academy of Sciences of Moldova, Chișinău, Moldova (research of systems demonstrating spin crossover).
• National High Magnetic Field Laboratory, Tallahassee, Florida, USA (research of the magnetic anisotropy of metacomplexes using multi-frequency high-field EPR spectroscopy).

As a result of this collaboration, we have published more than 40 articles co-authored by leading foreign researchers from the above-mentioned research centers.