D3H→D3D transformation in monolayered TIS2: A theoretical study

[Display omitted] •D3h→D3d structural transformation in TiS2 monolayers was studied with quantum chemical methods.•The calculations show that the reaction is exothermic and could proceed in a solitary self-sustained manner.•The obtained results explain the instability of D3h structural modification...

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Bibliographic Details
Published in:Computational and theoretical chemistry 2014-01, Vol.1027, p.125-127
Main Authors: Ryzhikov, M.R., Slepkov, V.A., Kozlova, S.G., Gabuda, S.P., Fedorov, V.E.
Format: Article
Language:English
Subjects:
DFT
Solid-state reaction
TiS2
Transition state
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Summary:[Display omitted] •D3h→D3d structural transformation in TiS2 monolayers was studied with quantum chemical methods.•The calculations show that the reaction is exothermic and could proceed in a solitary self-sustained manner.•The obtained results explain the instability of D3h structural modification in TiS2 monolayers. A solid-state D3h→D3d transformation in monolayered TiS2 has been first studied using periodic DFT calculation. A mechanism is suggested to describe the transformation as a chain solid-state reaction. The main energy parameters of the reaction such as activation barrier (∼3kcal/mol) and final energy gain (∼11kcal/mol) for each elementary reaction act have been calculated. The values allow understanding the nature of metastability of D3h coordination.
ISSN:2210-271X
DOI:10.1016/j.comptc.2013.11.006