Theoretical study of [4 + 2] cycloadditions of some 6- and 5-member ring aromatic compounds on the Si(001)-2 × 1 surface: correlation between binding energy and resonance energy

Abstract

By means of first-principles density functional cluster model calculations, we demonstrate that the binding energies of the [4 + 2] cycloaddition products of the 6- and 5-member ring aromatic compounds on the Si(001) surface depend strongly on their resonance energies.