期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 35, 期 22, 页码 1641-1645出版社
WILEY-BLACKWELL
DOI: 10.1002/jcc.23662
关键词
monolayered titanium disulfide; DFT; quantum theory of atoms in molecules; electron localization function; solid-state reaction
资金
- Russian Foundation for Basic Research [12-03-00158]
Monolayered titanium disulfide TiS2, a prospective nanoelectronic material, was previously shown to be subject to an exothermic solid-state D-3h-D-3d reaction that proceeds via a newly discovered transition state. Here, we study the reaction in detail using topological methods of quantum chemistry (quantum theory of atoms in molecules and electron localization function 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 SAS bonding between sulfur layers), and rearrangement of electron density of outer valence and core shells. (C) 2014 Wiley Periodicals, Inc.
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