B. S., 1974, Novosibirsk University, USSR
PhD., 1978, Institute of New Chemical Problems, USSR
Academy of Sciences, Chernogolovka, Moscow, USSR
Dr. Sci., 1984, Institute of Chemical Physics, USSR
Academy of Sciences, Moscow, USSR
Our group pursues the development of chemical bonding models for sub-nanoparticles, 1D- 2D- and 3D- novel materials that could have a significant impact on rational design of nanocatalysts, nanomaterials with tailored properties, nano-scale electronic devices, etc. We have collaborations with Prof. Lai-Sheng Wang (Brown University, USA), Prof. Kit H. Bowen (Johns Hopkins University, USA), Professor Kirill Kovnir (University of California Davis, USA), Professor Svilen Bobev (University of Delaware, USA), Professor Gernot Frenking (Philipps-Universitat Marburg, Germany), Professor Thomas Heine (Jacobs University Bremen, Germany), Professor Jesus M. Ugalde (Euskal Herriko Unibertsitatea, Spain), Professor Gabriel Merino (Centro de Investigacion de Estudios Avanzados, Mexico), Professor Artem R. Oganov (Skolkovo Institute of Science and Technology, Russia), Professor Jun Li (Tsinghua University, China), Professor Zhong-Ming Sun (Changchun Institute of Applied Chemistry, China) and many other groups around the world, which are very successful due to the fact that we strengthen our projects by combining theoretical and experimental results.
Working on this idea we made interesting discoveries:
1. We developed a new theoretical method called “Adaptive Natural Density Partitioning” designed for deciphering multicenter bonding in molecules and clusters.
D. Yu. Zubarev, A. I. Boldyrev, Phys. Chem. Chem. Phys. 2008, 10, 5207-5217.
Developing paradigms of chemical bonding: adaptive natural density partitioning
This method is now used in more than 50 research groups around the world.
2. We explained chemical bonding in the novel [Pd4(μ4-C9H9)(μ4-C8H8)]+ sandwich type complex using δ-aromaticity.
Alina P. Sergeeva and Alexander I. Boldyrev, Phys. Chem. Chem. Phys., 2010, 12, 12050-12054.
Figure 1. Delta bonding in Pd42+ cluster.
3. In a joint experimental (Professor Lai-Sheng Wang) and theoretical study we found new clusters Ta©B10− and Nb©B10− with the highest coordination number in two-dimensional envirinment.
Timur R. Galeev, Constantin Romanescu, Wei-Li Li, Lai-Sheng Wang, Alexander I. Boldyrev, Angew. Chem. Int. Ed., 2012, 51, 2101-2105.
Figure 2. double σ- and π-aromaticity in this cluster.
4. We proposed a new concept for predicting new molecules and materials based on the “electronic transmutation” (an atom acquiring an extra electron starts to behave as the neighboring atom in the Periodic Table, e.g. B- is forming compounds similar to carbon).
Jared K. Olson, Alexander I. Boldyrev, Chem. Phys. Lett., 2012, 523, 83-86 (highlighted in VerticalNews)
Figure 3. Li3B3H8 and Li4B4H10 are minima on their potential energy surfaces
5. We computationally predicted in collaboration with Professor Chris J. Pickard inorganic double-helix structure for Li-P compounds.
Alexander S. Ivanov, Andrew J. Morris, Konstantin V. Bozhenko, Chris J. Pickard, Alexander I. Boldyrev, Angew. Chem. Int. Ed., 2012, 51, 33, 8330-8333.
This work highlighted in Chemical & Engineering News and other outlets.
Figure 4. Double helix structures of LixPx (x=7-9) clusters.
6. In collaboration with professor J. R. Schmidt group we developed “Solid State Adaptive Natural Density Partitioning” method for analyzing delocalized chemical bonding in 1D-, 2D-, and 3D- compounds.
Timur R. Galeev, Benjamin D. Dunnington, J.R. Schmidt, and Alexander I. Boldyrev, Phys. Chem. Chem. Phys., 2013, 15, 5022-5029.
7. In our joint experimental (Professor Zhong-Ming Sun) and theoretical work we found first all-metal σ-aromatic bottleable compound with 6 σ-delocalized electrons.
Ivan A. Popov, Fu-Xing Pan, Xue-Rui You, Lei-Jiao Li, Eduard Matito, Chao Liu, Hua-Jin Zhai, Zhong-Ming Sun, Alexander I. Boldyrev, Angew. Chem. Int. Ed., 2016, 55, 15344-15346.
Figure 5. 5c-2e σ-bonds in [Au2Sb16]4- cluster, which are responsible for 6-electron σ-aromaticity.