Theoretical investigations on CH2=CH-CH2OH on the Si(100)-2 x 1 and Ge(100)-2 x 1 surfaces
文献类型：期刊论文
| 作者 | Li, J; Qu, YQ; Han, KL; He, GZ |
| 刊名 | surface science
 |
| 出版日期 | 2005-07-20 |
| 卷号 | 586期号:1-3页码:45-55 |
| 关键词 | functionalization dissociation dimers rearrangement |
| 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. |
| 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 ; high-resolution photoemission ; diels-alder reactions ; cycloaddition chemistry ; dissociative adsorption ; semiconductor surfaces ; silicon surfaces ; first-principles ; si-c ; decomposition |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000230290700005 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139611]  |
| 专题 | 大连化学物理研究所_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, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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