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Theoretical investigations on CH2=CH-CH2OH on the Si(100)-2 x 1 and Ge(100)-2 x 1 surfaces
Li, J; Qu, YQ; Han, KL; He, GZ
KeywordFunctionalization Dissociation Dimers Rearrangement
Source PublicationSURFACE SCIENCE
2005-07-20
DOI10.1016/j.susc.2005.04.050
Volume586Issue:1-3Pages:45-55
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Condensed Matter
WOS Research AreaChemistry ; Physics
WOS KeywordDENSITY-FUNCTIONAL THEORY ; HIGH-RESOLUTION PHOTOEMISSION ; DIELS-ALDER REACTIONS ; CYCLOADDITION CHEMISTRY ; DISSOCIATIVE ADSORPTION ; SEMICONDUCTOR SURFACES ; SILICON SURFACES ; FIRST-PRINCIPLES ; SI-C ; DECOMPOSITION
AbstractDensity functional theory simulations with cluster model are performed to investigate the reaction mechanism of CH2=CH-CH2OH on the bare Si(100)-2 x 1 and Ge(10 0)-2 x I surfaces and probe the factors that control the competition and selectivity of organic functionalization on the clean semiconductor surfaces. Our calculations indicate that the reaction pathway via O-H dissociation is favored in kinetic factors on the Si(I 0 0)-2 x I and the Ge(I 0 0)-2 x I surfaces. The dissociation can occur on a single dimer or across two adjacent dimers along a dimer row. Some candidate rearrangements after the dissociation of O-H bond on the Si(I 00)-2 x I surface are also described. (c) 2005 Elsevier B.V. All rights reserved.
Language英语
WOS IDWOS:000230290700005
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/321008/139611
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Li, J,Qu, YQ,Han, KL,et al. Theoretical investigations on CH2=CH-CH2OH on the Si(100)-2 x 1 and Ge(100)-2 x 1 surfaces[J]. SURFACE SCIENCE,2005,586(1-3):45-55.
APA Li, J,Qu, YQ,Han, KL,&He, GZ.(2005).Theoretical investigations on CH2=CH-CH2OH on the Si(100)-2 x 1 and Ge(100)-2 x 1 surfaces.SURFACE SCIENCE,586(1-3),45-55.
MLA Li, J,et al."Theoretical investigations on CH2=CH-CH2OH on the Si(100)-2 x 1 and Ge(100)-2 x 1 surfaces".SURFACE SCIENCE 586.1-3(2005):45-55.
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