C1score-level photoemission spectra of stilbene onSi(100)2×1surface from first-principles calculations

Abstract

Adsorption of the cis and trans stilbene on the $\mathrm{Si}(100)2\ifmmode\times\else\texttimes\fi{}1$ surface was studied using plane waves density functional theory (DFT). Configurations across a silicon dimer, along the dimers and along the channels between dimers were probed for the two isomers. Trans and cis stilbene both bind preferentially across the dimers. In the former case only the ethylenic carbon atoms are involved and the aromatic character is preserved. In the latter case the adsorption interaction involves also the two phenyl rings with the conversion to two 1,3-cyclohexadiene, yielding a more stable local minimum. The corresponding calculated C $1s$ core level shifts are distributed in an energy range of about $2.5\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$. The overall shape of the spectra of the two adsorbed isomers shows differences consistent with chemical changes observed upon adsorption. There is a good agreement between the simulated and the experimentally observed spectrum of trans stilbene on the Si surface.