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Theoretical study of interaction between atoms of Au, Ag, Cu and clean Si(111) surface
Liu, Yongjun; Li, Menghua; Suo, Yourui
2006-12-15
Source PublicationSURFACE SCIENCE
Volume600Issue:24Pages:5117-5122
SubtypeArticle
AbstractTo evaluate the interactions between the atoms of An, Ag and Cu and clean Si(111) surface, two types of silicon clusters Si4H7 and Si16H20 together with their metal complexes were studied by using hybrid (U)B3LYP density functional theory method. Optimized geometries and energies on different adsorption sites indicate that: (1) the binding energies at different adsorption sites are large (ranging from similar to 1.2 to 2.6 eV depend on the metal atoms and adsorption sites), suggesting a strong interaction between metal atom and silicon surface; (2) the most favorable adsorption site is the on top (T) site. Mulliken population analysis indicated that in the system of on top (T) site, a covalent bond is formed between metal atom and dangling bond of surface Si atom. (c) 2006 Elsevier B.V. All rights reserved.; To evaluate the interactions between the atoms of An, Ag and Cu and clean Si(111) surface, two types of silicon clusters Si(4)H(7) and Si(16)H(20) together with their metal complexes were studied by using hybrid (U)B3LYP density functional theory method. Optimized geometries and energies on different adsorption sites indicate that: (1) the binding energies at different adsorption sites are large (ranging from similar to 1.2 to 2.6 eV depend on the metal atoms and adsorption sites), suggesting a strong interaction between metal atom and silicon surface; (2) the most favorable adsorption site is the on top (T) site. Mulliken population analysis indicated that in the system of on top (T) site, a covalent bond is formed between metal atom and dangling bond of surface Si atom. (c) 2006 Elsevier B.V. All rights reserved.
KeywordSilicon Gold Silver Copper Adsorption Atom-solid Interactions Density Functional Calculations
WOS HeadingsScience & Technology ; Physical Sciences
Subject Area生物科学
WOS KeywordELECTRONIC-STRUCTURES ; METAL ATOMS ; UHV-REM ; INTERFACE ; FILMS ; GOLD ; ADSORPTION ; SILICON ; DENSITY ; GROWTH
Indexed BySCI
Language英语
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Condensed Matter
WOS IDWOS:000243248100005
Citation statistics
Document Type期刊论文
Identifierhttp://210.75.249.4/handle/363003/1300
Collection中国科学院西北高原生物研究所
Affiliation1.Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Shandong, Peoples R China
2.Chinese Acad Sci, NW Inst Plateau Biol, Xining 810001, Peoples R China
Recommended Citation
GB/T 7714
Liu, Yongjun,Li, Menghua,Suo, Yourui. Theoretical study of interaction between atoms of Au, Ag, Cu and clean Si(111) surface[J]. SURFACE SCIENCE,2006,600(24):5117-5122.
APA Liu, Yongjun,Li, Menghua,&Suo, Yourui.(2006).Theoretical study of interaction between atoms of Au, Ag, Cu and clean Si(111) surface.SURFACE SCIENCE,600(24),5117-5122.
MLA Liu, Yongjun,et al."Theoretical study of interaction between atoms of Au, Ag, Cu and clean Si(111) surface".SURFACE SCIENCE 600.24(2006):5117-5122.
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