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.
Original language | English |
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Pages (from-to) | 473-477 |
Number of pages | 5 |
Journal | Science in China, Series B: Chemistry |
Volume | 44 |
Issue number | 5 |
DOIs | |
State | Published - Oct 2001 |
Keywords
- Adsorption
- Aromatic compound
- Cluster model
- Density functional theory
- Diels-Alder reaction
- Silicon