Theoretical Studies of Benzonitrile at the Si(100)-2xl Surface

Yong-Quan Qu; Ke-Li Han

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Theoretical Studies of Benzonitrile at the Si(100)-2xl Surface

机译：Si（100）-2xl表面上苯甲腈的理论研究

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Motivated by the selective binding of multifunctional organic molecules at the semiconductor surfaces,theoretical calculations of benzonitrile at the Si(100)-2xl surface are carried out in order to explore the principles that control the competition and selectivity of surface reactions between the phenyl ring and the cyano group.B3LYP density functional theory with a Si_9H_12 one-dimer cluster model is used to mimic surface reactions.The possible pathways of C2=C1-C ident to N [4 + 2] cycloaddition,C ident to N [2 + 2] cycloaddition,C=C [2 + 2] cycloaddition,C=C [4 4- 2] cycloaddition,and C-H dissociation are investigated.The calculations illustrate that C ident to N [2 + 2] cycloaddition is the selective pathway for chemisorbed benzonitrile at the Si (100)-2xl surface.

机译：在半导体表面上多功能有机分子的选择性结合的推动下，进行了Si（100）-2xl表面上苄腈的理论计算，以探索控制苯环与苯环之间表面反应竞争和选择性的原理。使用具有Si_9H_12一二聚体簇模型的B3LYP密度泛函理论模拟表面反应。C2= C1-C等同于N [4 + 2]环加成，C等同于N [2 + 2]的可能途径]研究了C = C [2 + 2]环加成，C = C [4 4- 2]环加成和CH解离的过程。计算表明，与N [2 + 2]环加成相同的C是化学吸附的选择性途径Si（100）-2xl表面的苄腈。

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《The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical》 |2004年第24期|共6页
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Yong-Quan Qu; Ke-Li Han;
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1. Theoretical Studies of Benzonitrile at the Si(100)-2xl Surface [J] . Yong-Quan Qu, Ke-Li Han The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2004,第24期

机译：Si（100）-2xl表面上苯甲腈的理论研究
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Theoretical Studies of Benzonitrile at the Si(100)-2xl Surface

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