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The article of NIIC researches Maxim R. Ryzhikov, Vladimir A. Slepkov, Svetlana G. Kozlova, and Svyatoslav P. Gabuda is published in Journal of Computational Chemistry (IF 3.835):
A monolayered titanium disulfide TiS2, a prospective nanoelectronic material, was previously shown to be subject to an exothermic solid-state D3h → D3d reaction that proceeds via a newly discovered transition state. Here we study the reaction in detail using topological methods of quantum chemistry (QTAIM and ELF analysis) and show how electron density and chemical bonding between the atoms change in the course of the reaction. The reaction is shown to undergo a series of topological catastrophes, associated with elementary chemical events such as break and formation of bonds (including the unexpected formation of S-S bonding between sulfur layers), and rearrangement of electron density of outer valence and core shells.