Molecular electrostatic field as a reactivity map for the Si(111) surface

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We applied the molecular electrostatic field of a cluster model of the Si(111) reconstructed crystal surface as a reactivity map for the prediction 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 by the semiempirical NDDO molecular orbital method with the AM1 parametrization, and results obtained by ab initio molecular orbital calculations with a split valence-shell basis set. It is thus probable that electrostatic field maps can be applied to other crystalline surfaces for the pictorial representation of reactivity properties, too.

Original languageEnglish
Pages (from-to)8462-8467
Number of pages6
JournalJournal of physical chemistry
Issue number20
Publication statusPublished - May 16 1996

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

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