Diels-Alder addition of some 6-and 5-member ring aromatic compounds on theSi(001)-2x1 surface: dependence of the binding energy on the resonance energy of the aromatic compounds

An energy decomposition scheme is; proposed for understanding of the relati ve low binding energy of the [4+2] cycloaddition of benzene on the Si(001)- 2x1 surface. By means of density functional cluster model calculations, thi s scheme is demonstrated to be applicable to some other 6- and 5-member rin g aromatic compounds, giving a trend that the binding energy of the [4+2] c ycloaddition products of those aromatic compounds on the Si(001) surface de pends strongly on their resonance energy.