MOLECULAR ELECTROSTATIC-FIELD AS A REACTIVITY MAP FOR THE SI(111) SURFACE

We applied the molecular electrostatic field of a cluster model of the Si(111) reconstructed crystal surface as a reactivity map for the pre diction of preferred adsorption sites of pointlike dipolar molecules. It was found that experimentally located preferred sites are correctly predicted by both molecular electrostatic field maps, as calculated b y the semiempirical NDDO molecular orbital method with the AM1 paramet rization, and results obtained by ab initio molecular orbital calculat ions with a split valence-shell basis set. It is thus probable that el ectrostatic field maps can be applied to other crystalline surfaces fo r the pictorial representation of reactivity properties, too.