| Diels-Alder addition of some 6-and 5-member ring aromatic compounds on the Si(001)-2×1 surface: dependence of the binding energy on the resonance energy of the aromatic compounds |
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| 引用本文： | 吕鑫
,LINM.C.
,徐昕
,王南钦
,张乾二.Diels-Alder addition of some 6-and 5-member ring aromatic compounds on the Si(001)-2×1 surface: dependence of the binding energy on the resonance energy of the aromatic compounds[J].中国科学B辑(英文版),2001,44(5). |
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| 作者姓名： | 吕鑫 LINM.C. 徐昕 王南钦 张乾二 |
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| 作者单位： | LU Xin LIN M. C，XU Xin WANG Nanqin& ZHANG QianerState Key Laboratory for Physical Chemistry of Solid Surfaces，Institute of Physical Chemistry，Department of Chemistry，Xiamen University，Xiamen 361005，China;Cherry L. Emerson Center for Scientific Computation，Department of Chemistry，Emory University，Atlanta，GA 30322，USA |
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| 基金项目： | the National Natural Science Foundation of China (Grant Nos. 29892166 and 20023001), partly by Emory University through the Robert. W. Woodruff professorship, and Xiamen University. |
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| 摘 要： | 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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Diels-Alder addition of some 6-and 5-member ring aromatic compounds on the Si(001)-2×1 surface: dependence of the binding energy on the resonance energy of the aromatic compounds |
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| LuXin,ZHANG Qianer,WANG Nanqin,XU Xin,LIN M.C.Diels-Alder addition of some 6-and 5-member ring aromatic compounds on the Si(001)-2×1 surface: dependence of the binding energy on the resonance energy of the aromatic compounds[J].Science in China(Chemistry),2001,44(5). |
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| Authors: | LuXin ZHANG Qianer WANG Nanqin XU Xin LIN MC |
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| Institution: | 1. State Key Laboratory for Physical Chemistry of Solid Surfaces, Institute of Physical Chemistry, Department ofChemistry, Xiamen University, Xiamen 361005, China
2. Cherry L. Emerson Center for Scientific Computation, Department of Chemistry, Emory University, Atlanta, GA?0322, USA |
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| Abstract: | An energy decomposition scheme is proposed for understanding of the relative lowbinding energy of the 4+2] cycloaddition of benzene on the Si(001)-2×1 surface. By means ofdensity functional cluster model calculations, this scheme is demonstrated to be applicable tosome other 6-and 5-member ring aromatic compounds, giving a trend that the binding energy ofthe 4+2] cycloaddition products of those aromatic compounds on the Si(001) surface dependsstrongly on their resonance energy. |
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| Keywords: | silicon aromatic compound adsorption Diels-Alder reaction cluster model density functional theory |
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