Title of article :
D3H → D3D transformation in monolayered TIS2: A theoretical study
Author/Authors :
Ryzhikov، نويسنده , , M.R. and Slepkov، نويسنده , , V.A. and Kozlova، نويسنده , , S.G and Gabuda، نويسنده , , S.P. and Fedorov، نويسنده , , V.E.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2014
Abstract :
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 (∼3 kcal/mol) and final energy gain (∼11 kcal/mol) for each elementary reaction act have been calculated. The values allow understanding the nature of metastability of D3h coordination.
Keywords :
solid-state reaction , DFT , transition state , TiS2
Journal title :
Computational and Theoretical Chemistry
Journal title :
Computational and Theoretical Chemistry
