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Theoretical studies of benzonitrile at the Si(100)-2 x 1 surface
Qu, YQ; Han, KL
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
2004-06-17
DOI10.1021/jp049797x
Volume108Issue:24Pages:8305-8310
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordSCANNING-TUNNELING-MICROSCOPY ; BINDING STATE CONVERSION ; SEMICONDUCTOR SURFACES ; ORGANIC-MOLECULES ; SILICON SURFACES ; SI SURFACES ; ADSORPTION ; CHEMISTRY ; BENZENE ; DENSITY
AbstractMotivated 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.
Language英语
WOS IDWOS:000221965400031
Citation statistics
Cited Times:15[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/139337
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat Chem, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
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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