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Nikolaev Institute of Inorganic Chemistry

Siberian Branch of Russian Academy of Sciences

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20 августа 2014 года →  Hot articles

Evolution of chemical bonding and electron density rearrangements in monolayered titanium disulfide

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):

Maxim R. Ryzhikov, Vladimir A. Slepkov, Svetlana G. Kozlova, and Svyatoslav P. Gabuda «Evolution of chemical bonding and electron density rearrangements during D3h → D3d reaction in monolayered TiS2: A QTAIM and ELF study» Journal of Computational Chemistry, 2014, Volume 35, Issue 22, 1641–1645DOI: 10.1002/jcc.23662

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.

Isosurface and Ti-Ti-Ti cross-section of Electron Localization Function for TiS2 monolayer.

Isosurface and Ti-Ti-Ti cross-section of Electron Localization Function for TiS2 monolayer.

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