Adsorption of cyclic and non-cyclic thiol molecules on the pristine and Au-decorated MoTe2 nanosheets: a theoretical DFT study

The density functional theory calculations were conducted to explore the impacts of the incorporation of the Au metals on the adsorption capabilities of MoTe 2 toward thiol based S containing molecules. The most favorable positioning of Au atom is on the hollow site of MoTe 2 above three Te atoms, w...

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