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Theoretical studies of benzonitrile at the Si(100)-2 x 1 surface
Qu, YQ; Han, KL
刊名JOURNAL OF PHYSICAL CHEMISTRY B
2004-06-17
DOI10.1021/jp049797x
108期:24页:8305-8310
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
关键词[WOS]SCANNING-TUNNELING-MICROSCOPY ; BINDING STATE CONVERSION ; SEMICONDUCTOR SURFACES ; ORGANIC-MOLECULES ; SILICON SURFACES ; SI SURFACES ; ADSORPTION ; CHEMISTRY ; BENZENE ; DENSITY
英文摘要Motivated by the selective binding of multifunctional organic molecules at the semiconductor surfaces, theoretical calculations of benzonitrile at the Si(I 00)-2 x 1 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 Si9H12 one-dimer cluster model is used to mimic surface reactions. The possible pathways of C2=C1-C=-N [4 + 2] cycloaddition, CdropN [2 + 2] cycloaddition, Cdouble bondC [2 + 2] cycloaddition, Cdouble bondC [4 + 2] cycloaddition, and C-H dissociation are investigated. The calculations illustrate that CdropN [2 + 2] cycloaddition is the selective pathway for chemisorbed benzonitrile at the Si (100)-2x I surface.
语种英语
WOS记录号WOS:000221965400031
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139337
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat Chem, Dalian 116023, Peoples R China
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Qu, YQ,Han, KL. Theoretical studies of benzonitrile at the Si(100)-2 x 1 surface[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2004,108(24):8305-8310.
APA Qu, YQ,&Han, KL.(2004).Theoretical studies of benzonitrile at the Si(100)-2 x 1 surface.JOURNAL OF PHYSICAL CHEMISTRY B,108(24),8305-8310.
MLA Qu, YQ,et al."Theoretical studies of benzonitrile at the Si(100)-2 x 1 surface".JOURNAL OF PHYSICAL CHEMISTRY B 108.24(2004):8305-8310.
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