Abstract
An energy decomposition scheme is proposed for understanding of the relative low binding energy of the [4+2] cycloaddition of benzene on the Si(001)-2´ 1 surface. By means of density functional cluster model calculations, this scheme is demonstrated to be applicable to some other 6- and 5-member ring aromatic compounds, giving a trend that the binding energy of the [4+2] cycloaddition products of those aromatic compounds on the Si(001) surface depends strongly on their resonance energy.
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