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Contract number
Time span of the project

As of 01.11.2022

Number of staff members
scientific publications
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General information

Name of the project: Design and research of new single-molecule/single-ion magnets and switchable molecular magnetic systems that are prospective for applications as safe qubits, monomoleqular multiferroics, molecular quantum cellular automata and nanoelement for spintronics

Goals and objectives

Research directions:

  • Development and research of new single-molecule/single-ion magnets and switchable molecular magnetic systems, single-molecule multiferroics, molecular quantum cellular automates and nanoelements for spintronics
  • Search of highly efficient methods to synthesize single-molecule/single-ion magnets and switchable molecular magnetic systems
  • Theoretical modeling a research of the main mechanisms that are the basis of single-molecule/single-ion magnets and switchable molecular magnetic systems and qualities of synthesized complexes
  • Developing criteria for rational design of new single-molecule/single-ion magnets and switchable molecular magnetic systems suitable for practical application in molecular electronics and spintronics

Project objective: Creating a new generation of single ion magnets and prospective molecular magnetic systems and finding main mechanisms that lie in the basis of single-molecule/single-ion magnetic and switchable molecular magnetic qualities

The practical value of the study

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».  


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.

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Korchagin D.V., Palii A.V., Yureva E.A., Akimov A.V., Misochko E.Ya., Shilov G.V., Talantsev A.D., Morgunov R.B., Shakin A.A., Aldoshin S.M., Tsukerblat B.S.
Evidence of Field Induced Slow Magnetic Relaxation in cis-[Co(hfac)2(H2O)2] Exhibiting Tri-Axial Anisotropy with a Negative Axial Component. Dalton Transactions 46(23): 7540–7548 (2017).
Palii A., Aldoshin S., Tsukerblat B., Borràs-Almenar J.J., Clemente-Juan J.M., Cardona-Serra S., Coronado E.
Electric Field Generation and Control of Bipartite Quantum Entanglement between Electronic Spins in Mixed Valence Polyoxovanadate [GeV14O40]8-. Inorganic Chemistry 56(16): 9547−9554 (2017).
Palii A., Tsukerblat B., Aldoshin S., Clemente-Juan J. M., Coronado E.
Electrically switchable magnetic exchange in the vibronic model of linear mixed valence triferrocenium complex. Dalton Transactions 47(34): 11788–11805 (2018).
a. palii, b. tsukerblat
Pair-delocalization in trigonal mixed-valence clusters: new insight into the vibronic origin of broken-symmetry ground states, PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2019, Jun. 7, Vol. 21, Issue 21, P. 11122-11131 DOI: 10.1039/c9cp01562k.
yu. p. tupolova, i. n. shcherbakov, l. d. popov, v. e. lebedev, v. v. tkachev, k. v. zakharov, a. n. vasiliev, d. v. korchagin, a. v. palii, s. m. aldoshin
Field-induced single-ion magnet behavior of a hexacoordinated Co(II) complex with easy-axis-type magnetic anisotropy, DALTON TRANSACTIONS 2019, May 28, Vol. 48, Issue 20, 6960–6970 DOI: 10.1039/c9dt00770a.
e. y. misochko, a. v. akimov, d. v. korchagin, j. nehrkorn, m. ozerov, a.v. palii, j. m. clemente-juan, s. m. aldoshin
Purely Spectroscopic Determination of the Spin Hamiltonian Parameters in High-Spin Six-Coordinated Cobalt(II) Complexes with Large Zero-Field Splitting, INORGANIC CHEMISTRY 2019, Dec. 16, Vol. 58, Issue 24, P. 16434-16444, DOI: 10.1021/acs.inorgchem.9b02195.
a. palii, s. zilberg, a. rybakov, b. tsukerblat
Double-Dimeric Versus Tetrameric Cells for Quantum Cellular Automata: a Semiempirical Approach to Evaluation of Cell−Cell Responses Combined with Quantum-Chemical Modeling of Molecular Structures, THE JOURNAL OF PHYSICAL CHEMISTRY C 2019, Sept. 12, Vol. 123, Issue 36, 22614−22623 DOI: 10.1021/acs.jpcc.9b05942.
tsukerblat b., palii a., clemente-juan j. m., coronado e.
Modelling the properties of magnetic clusters with complex structures: how symmetry can help us, INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY 2020, Apr. 2, Vol. 39, Issue 2, P. 217-265. https://doi.org/10.1080/0144235X.2020.1764778
palii a., clemente-juan j. m., rybakov a., aldoshin s., tsukerblat b.
Exploration of the double exchange in quantum cellular automata: proposal for a new class of cells, CHEMICAL COMMUNICATIONS 2020, Sep. 18, Vol. 56, Issue 73, P. 10682-10685. https://doi.org/10.1039/D0CC04135A
palii a., aldoshin s., tsukerblat b.
Mixed-valence clusters: Prospects for single-molecule magnetoelectrics, COORDINATION CHEMISTRY REVIEWS 2021, Jan. 1, Vol. 426, Article 21355. Published: JAN 2021, Q1, https://doi.org/10.1016/j.ccr.2020.213555
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