1,3-dipolar cycloadditions on Si(100)-2×1: Theoretical studies of novel attachment chemistry for organic monolayers
1,3-dipolar cycloadditions on Si(100)-2×1: Theoretical studies of novel attachment chemistry for organic monolayers
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Si(100)-2×1 上的 1,3-偶极环加成：有机单层新型附着化学的理论研究
DOI：
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发表时间：
2000
期刊：
影响因子：
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通讯作者：
D. Doren
中科院分区：
文献类型：
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作者：
J. Barriocanal;D. Doren
通过密度泛函理论计算研究了 Si(100) 表面与一类称为 1,3-偶极子的有机分子的反应。发现与重氮甲烷的原型反应在没有活化势垒的情况下发生。吸附的物质牢固结合，但在某些情况下，它们对于进一步的反应不稳定。给出了几个例子来说明进一步反应的可能性如何与分子的特性相关。与相关实验数据进行了比较，并讨论了使用此类反应系统地改性 Si(100) 表面的策略。
Reactions of the Si(100) surface with a class of organic molecules known as 1,3-dipoles are studied by density functional theory calculations. A prototype reaction with diazomethane is found to occur with no activation barrier. The adsorbed species are strongly bound, but in some cases they are unstable with respect to further reaction. Several examples are given to show how the possibility of further reaction is related to the identity of the molecule. Comparisons to relevant experimental data are drawn and strategies for using this class of reactions to systematically modify Si(100) surfaces are discussed.