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DFT investigations about pyrazine molecules on Si(100)-2 x 1 surface
Yu Ang-yang; Qu Yong-quan; Han Ke-li; He Guo-zhong; Han KL(韩克利); Han KL(韩克利)
关键词Density Functional Theory Surface Activation Energy Adsorption Energy
刊名CHEMICAL RESEARCH IN CHINESE UNIVERSITIES
2007-07-25
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
关键词[WOS]DENSITY-FUNCTIONAL THEORY ; BINDING STATE CONVERSION ; CYCLOADDITION REACTIONS ; SEMICONDUCTOR SURFACES ; THEORETICAL PREDICTIONS ; SILICON(001) SURFACE ; ORGANIC-MOLECULES ; CHEMISTRY ; ADSORPTION ; THIOPHENE
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.
语种英语
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WOS记录号WOS:000248610200018
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/99161
专题中国科学院大连化学物理研究所
通讯作者Han KL(韩克利); Han KL(韩克利)
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat Chem, Dalian 116023, Peoples R China
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GB/T 7714
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.
APA Yu Ang-yang,Qu Yong-quan,Han Ke-li,He Guo-zhong,韩克利,&韩克利.(2007).DFT investigations about pyrazine molecules on Si(100)-2 x 1 surface.CHEMICAL RESEARCH IN CHINESE UNIVERSITIES,23(4),444-451.
MLA Yu Ang-yang,et al."DFT investigations about pyrazine molecules on Si(100)-2 x 1 surface".CHEMICAL RESEARCH IN CHINESE UNIVERSITIES 23.4(2007):444-451.
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