Evolution of chemical bonding and electron density rearrangements during D3h → D3d reaction in monolayered TiS2: A QTAIM and ELF study

• Published in: Journal of computational chemistry Vol. 35; no. 22; pp. 1641 - 1645
• Main Authors: Ryzhikov, Maxim R., Slepkov, Vladimir A., Kozlova, Svetlana G., Gabuda, Svyatoslav P.
• Format: Journal Article
• Language: English
• Published: Blackwell Publishing Ltd 15.08.2014
• Subjects: DFT; electron localization function; monolayered titanium disulfide; quantum theory of atoms in molecules; solid-state reaction
• ISSN: 0192-8651; 1096-987X
• DOI: 10.1002/jcc.23662

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 (qu...