Ab initio investigation of the passivation effect of the acrylonitrile molecule on the Si(100)-(2 × 1) surface

•Different bonding configurations of acrylonitrile molecule on the Si(2 × 1) surface based on reported experimental results have been investigated.•The acrylonitrile molecule has the minimum energy configuration at the on-top adsorption site.•The adsorption of the acrylonitrile molecule passivates the Si(2 × 1) surface both chemically as well as electronically.•The resulting surface structure is passivated both chemically as well as electronically.

Based on pseudopotentials and the density functional theory, we have investigated the atomic geometry and electronic structure of the acrylonitrile molecule adsorbed on the Si(100)-(2 × 1) surface. By considering different bonding configurations based on reported experimental results, we have investigated several possible geometries. Our total energy results suggest that the acrylonitrile molecule has the minimum energy configuration at the on-top adsorbtion site. The electronic surface properties of the most stable structure have been discussed. Our results show that the adsorption of this molecule fully passivates the Si(001)(2 × 1) surface.

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