A computational study of a pentanethiol self-assembled monolayer adsorbed on a GaAs(100) surface was performed using the ONIOM method.  The interaction of the pentanethiol and an embed cluster on the surface was optimized using the B3LYP/6-31+G(d) level of theory.  The rest of the surface was model using a universal force field.  On smaller clusters, the pentanethiol adsorbed slightly parallel to the surface, whereas on larger clusters with several thiols present, the adsorption was almost perpendicular. Results from this study showed that a large surface and multiple thiols on the surface are indeed necessary for an accurate description of a self-assembled monolayer.

Alkanethiols self-assembled monolayers on a GaAs(100) surface

245th National Meeting (2013)

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