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题名: Theoretical investigations on CH2=CH-CH2OH on the Si(100)-2 x 1 and Ge(100)-2 x 1 surfaces
作者: Li, J;  Qu, YQ;  Han, KL;  He, GZ
关键词: functionalization ;  dissociation ;  dimers ;  rearrangement
刊名: SURFACE SCIENCE
发表日期: 2005-07-20
DOI: 10.1016/j.susc.2005.04.050
卷: 586, 期:1-3, 页:45-55
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Condensed Matter
研究领域[WOS]: Chemistry ;  Physics
英文摘要: Density 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.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  HIGH-RESOLUTION PHOTOEMISSION ;  DIELS-ALDER REACTIONS ;  CYCLOADDITION CHEMISTRY ;  DISSOCIATIVE ADSORPTION ;  SEMICONDUCTOR SURFACES ;  SILICON SURFACES ;  FIRST-PRINCIPLES ;  SI-C ;  DECOMPOSITION
语种: 英语
WOS记录号: WOS:000230290700005
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139611
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, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
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.
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