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题名: DFT investigations about pyrazine molecules on Si(100)-2 x 1 surface
作者: Yu Ang-yang;  Qu Yong-quan;  Han Ke-li;  He Guo-zhong
通讯作者: 韩克利
关键词: density functional theory ;  surface ;  activation energy ;  adsorption energy
刊名: CHEMICAL RESEARCH IN CHINESE UNIVERSITIES
发表日期: 2007-07-25
卷: 23, 期:4, 页:444-451
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: It is important to understand the interface of aromatic molecules on semiconductor surfaces because of the rich functionality of such molecules on semiconductor surfaces. The chemisorption of pyrazine molecules on the Si ( 100) 2 x 1 surface has been investigated using the B3LYP density functional theory with Si9H12 one-dimer and Si15H16 two- dimer cluster models. The calculated results predict that N-dative bonded-state, C2 = C5 [ 4 + 2] and the tight-bridge(1, 2, 5, 6) products may coexist on the Si (100) -2 x 1 surface.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  BINDING STATE CONVERSION ;  CYCLOADDITION REACTIONS ;  SEMICONDUCTOR SURFACES ;  THEORETICAL PREDICTIONS ;  SILICON(001) SURFACE ;  ORGANIC-MOLECULES ;  CHEMISTRY ;  ADSORPTION ;  THIOPHENE
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000248610200018
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/99161
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:
Yu Ang-yang,Qu Yong-quan,Han Ke-li,et al. DFT investigations about pyrazine molecules on Si(100)-2 x 1 surface[J]. CHEMICAL RESEARCH IN CHINESE UNIVERSITIES,2007,23(4):444-451.
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