DICP OpenIR
Quantum chemical study of surface reactions of glycine on the Si(100)-2 X 1 surface
Qu, YQ; Wang, Y; Li, J; Han, KL
关键词Density Functional Calculations Biological Molecules - Proteins Silicon
刊名SURFACE SCIENCE
2004-10-01
DOI10.1016/j.susc.2004.07.032
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
关键词[WOS]DENSITY-FUNCTIONAL THEORY ; SEMICONDUCTOR SURFACES ; DISSOCIATIVE ADSORPTION ; SILICON SURFACES ; AB-INITIO ; CHEMISTRY ; DECOMPOSITION ; WATER ; CYCLOADDITION ; PRINCIPLES
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.
语种英语
WOS记录号WOS:000224238700004
引用统计
被引频次:27[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139568
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat Chem, Dalian 116023, Peoples R China
推荐引用方式
GB/T 7714
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.
APA Qu, YQ,Wang, Y,Li, J,&Han, KL.(2004).Quantum chemical study of surface reactions of glycine on the Si(100)-2 X 1 surface.SURFACE SCIENCE,569(1-3),12-22.
MLA Qu, YQ,et al."Quantum chemical study of surface reactions of glycine on the Si(100)-2 X 1 surface".SURFACE SCIENCE 569.1-3(2004):12-22.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Qu, YQ]的文章
[Wang, Y]的文章
[Li, J]的文章
百度学术
百度学术中相似的文章
[Qu, YQ]的文章
[Wang, Y]的文章
[Li, J]的文章
必应学术
必应学术中相似的文章
[Qu, YQ]的文章
[Wang, Y]的文章
[Li, J]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。