Interaction of a single acetophenone molecule with group III-IV elements mediated by Si(001)

•An isolated acetophenone molecule adsorbed on Si(001) can act as the nucleation center for diffusing ad-atoms in the similar way as C-defects.•Adsorption of acetophenone leads to the destruction of Π-bonds within the Si substrate and causes the formation of two pairs of chemically active Si dangling bonds.•Adsorption of metallic atoms (In, Pb) dimers in the vicinity of the acetophenone leads to the formation of metallic atomic chains anchored on both sides of the adsorbed molecule. A theoretical study of an influence of the acetophenone molecule adsorbed on the Si(001) on the local chemical reactivity of silicon surface is presented. The obtained results indicate that the interaction of the molecule with silicon substrate breaks the intra-dimer π bonds in four surface silicon dimers interacting directly with adsorbed molecule. This leads to the formation of two pairs of unpaired dangling bonds at two opposite sides of the molecule. It is demonstrated that these dangling bonds increase considerably the local chemical reactivity of the silicon substrate in the vicinity of the adsorbed molecule. Consequently, it is shown that such molecule bonded with Si(001) can stabilize the position of In and Pb adatoms diffusing on silicon substrate at two sides and initiate the one-dimensional aggregation of the metallic adatoms on the Si(001) substrate anchored at both sides of the adsorbed molecule. This type of aggregation leads to the growth of chain-like atomic structures in opposite directions, pinned to adsorbed molecule and oriented perpendicular to the rows of surface silicon dimers. [Display omitted]