Theoretical Study of the thermal decomposition of primary thiols on the Si(100)-2X1 surface

Reactions to modify a surface are important not only for engineering of surface energy and composition but also for attaching molecules with varied physical and chemical properties. ¹ , ² With advances in experimental techniques, is being directed development of surface science experimentally or theoretically. ³ , ⁴ , ⁵ , ⁶ , ⁷ , ⁸

In general primary organic compounds like primary alcohols, thiols, amines have α-, β-, γ-, δ-hydrogens. These hydrogens can interact atoms which have strong electronegativity like oxygen, nitrogen, sulfur and so on. Therefore, most reaction channels are determined by interaction of these atoms and hydrogen. According to the experimental study, when primary organic compounds like alcohol, thiol, amine decompose on the surface, ß-hydrogen elimination is main reaction and alkene which is the product of ß-hydrogen elimination is predominant product. ⁹ , ¹⁰ , ¹¹ , ¹²

In previous time, we researched the decomposition of primary alcohols. As a result of that study, we could find many kinds of channels. But, ß-Hydrogen elimination is main reaction and the product of this reaction is main product.

In this work, we expected similar results and we applied to the decomposition of primary thiols like methanethiol or ethanethiol. We could get similar results. We could also find various channels and ß-hydrogen elimination is main reaction.