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)-2x1 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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Lü, X., Lin, M.C., Xu, X. et al. Diels-Alder addition of some 6- and 5-member ring aromatic compounds on the Si(001)-2×l surface: dependence of the binding energy on the resonance energy of the aromatic compounds. Sc. China Ser. B-Chem. 44, 473–477 (2001). https://doi.org/10.1007/BF02880676
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DOI: https://doi.org/10.1007/BF02880676