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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)
KeywordDensity Functional Theory Surface Activation Energy Adsorption Energy
Source PublicationCHEMICAL RESEARCH IN CHINESE UNIVERSITIES
2007-07-25
Volume23Issue:4Pages:444-451
Indexed BySCI
SubtypeArticle
Department11
Funding Project1101
Contribution Rank1;1
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordDENSITY-FUNCTIONAL THEORY ; BINDING STATE CONVERSION ; CYCLOADDITION REACTIONS ; SEMICONDUCTOR SURFACES ; THEORETICAL PREDICTIONS ; SILICON(001) SURFACE ; ORGANIC-MOLECULES ; CHEMISTRY ; ADSORPTION ; THIOPHENE
AbstractIt 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.
Language英语
URL查看原文
WOS IDWOS:000248610200018
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/99161
Collection中国科学院大连化学物理研究所
Corresponding AuthorHan KL(韩克利); Han KL(韩克利)
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat Chem, Dalian 116023, Peoples R China
Recommended Citation
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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