Abstract
We present a study of ad-dimers during the initial stages of the adsorption of Bi and Si on the Si(001) surface by employing an ab initio planewave pseudopotential method and the density functional scheme. For Bi adsorption, the B site with the ad-dimer lying along the substrate Si dimer row is decisively more energetically favorable (by $0.20\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$) than the A site with the ad-dimer lying perpendicular to the substrate Si dimer row. For Si adsorption, the B site is only marginally favorable (at most by $0.07\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$) to the A site. Results of energy barrier, atomic geometry, and electronic states during the rotation process between the A and B sites are presented and compared with recent scanning tunneling microscopy (STM) results. Our results suggest that the interconversion between the two equilibrium sites is intrinsically less frequent than estimated from STM investigations and previous theoretical works (for Si ad-dimer).
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