%0 Journal Article
%T How Silver Grows on the Silicon (001) Surface: A Theoretical and Experimental Investigation
%J -
%D 2019
%R https://doi.org/10.1021/acsaelm.8b00058
%X High Resolution Image Download MS PowerPoint Slide When a silver film is grown on the Si(001) surface at room temperature, it forms a monolayer density film with a (2 ℅ 2) periodicity. Previous models of this (2 ℅ 2) surface, simulated by density functional theory (DFT), are found to be inconsistent with experimental observations. The DFT simulations provide evidence that a new model, the square tetramer model, describes the structure of the observed (2 ℅ 2)-Ag phase and is fully consistent with scanning tunneling microscopy data. Theoretical evidence of a covalent bond shared between the Ag and Si is found that matches previous experiments. Interestingly, the simulations also show that the stoichiometry between Si and Ag changes with metal coverage as adsorbate每adsorbate and adsorbate每substrate interactions balance out. At low coverages, when individual Ag adatoms interact solely with Si, a two-to-one Si每Ag每Si interaction scheme is energetically preferred. At 1 monolayer, when Ag每Ag interactions must be considered, a one-to-one Si每Ag interaction scheme is preferred, as it maximizes Ag每Ag interactions
%U https://pubs.acs.org/doi/10.1021/acsaelm.8b00058