Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 35, Issue 22, Pages 1641-1645Publisher
WILEY-BLACKWELL
DOI: 10.1002/jcc.23662
Keywords
monolayered titanium disulfide; DFT; quantum theory of atoms in molecules; electron localization function; solid-state reaction
Categories
Funding
- Russian Foundation for Basic Research [12-03-00158]
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available