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题名: Quantum chemical study of surface reactions of glycine on the Si(100)-2 X 1 surface
作者: Qu, YQ;  Wang, Y;  Li, J;  Han, KL
关键词: density functional calculations ;  biological molecules - proteins ;  silicon
刊名: SURFACE SCIENCE
发表日期: 2004-10-01
DOI: 10.1016/j.susc.2004.07.032
卷: 569, 期:1-3, 页:12-22
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: Glycine, a polyfunctional molecule, can attach to the Si(100)-2 x 1 surface via N-H dissociation, O-H dissociation and C=O [2 + 2] cycloaddition. Density functional theory simulations are performed to investigate the reaction mechanisms of glycine on the bare Si(100)-2 x 1 surface and probe the factors that control the competition and selectivity of organic functionalization on the clean Si(100)-2 x 1 surface. Our calculations indicate that the reaction pathway via O-H dissociation is overwhelmingly favored in both thermodynamic factors and kinetic factors. The dissociation can occur on a single dimer or across two adjacent dimers along a dimer row. Some rearrangements after the dissociation of O-H bond are also described. (C) 2004 Elsevier B.V. All rights reserved.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  SEMICONDUCTOR SURFACES ;  DISSOCIATIVE ADSORPTION ;  SILICON SURFACES ;  AB-INITIO ;  CHEMISTRY ;  DECOMPOSITION ;  WATER ;  CYCLOADDITION ;  PRINCIPLES
语种: 英语
WOS记录号: WOS:000224238700004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139568
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,Wang, Y,Li, J,et al. Quantum chemical study of surface reactions of glycine on the Si(100)-2 X 1 surface[J]. SURFACE SCIENCE,2004,569(1-3):12-22.
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