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题名: Theoretical studies of benzonitrile at the Si(100)-2 x 1 surface
作者: Qu, YQ;  Han, KL
刊名: JOURNAL OF PHYSICAL CHEMISTRY B
发表日期: 2004-06-17
DOI: 10.1021/jp049797x
卷: 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
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.
关键词[WOS]: SCANNING-TUNNELING-MICROSCOPY ;  BINDING STATE CONVERSION ;  SEMICONDUCTOR SURFACES ;  ORGANIC-MOLECULES ;  SILICON SURFACES ;  SI SURFACES ;  ADSORPTION ;  CHEMISTRY ;  BENZENE ;  DENSITY
语种: 英语
WOS记录号: WOS:000221965400031
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139337
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat Chem, Dalian 116023, Peoples R China

Recommended Citation:
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.
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