DC Field | Value | Language |
---|---|---|
dc.contributor.author | Ryu, Seol | ko |
dc.contributor.author | Kang, Jeewon | ko |
dc.contributor.author | Han, Young-Kyu | ko |
dc.contributor.author | Lee, Yoon Sup | ko |
dc.date.accessioned | 2013-03-11T03:31:56Z | - |
dc.date.available | 2013-03-11T03:31:56Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2011-10 | - |
dc.identifier.citation | BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.32, no.10, pp.3614 - 3617 | - |
dc.identifier.issn | 0253-2964 | - |
dc.identifier.uri | http://hdl.handle.net/10203/98153 | - |
dc.description.abstract | A density functional theory method with the local basis set was employed to perform slab calculations to study thiolate-induced surface reconstruction structures of butylthiolates (ButS) with c(4 x 2) superlattice of the Au(111) surface. The slab calculations indicate that the most stable adsorption structure is the ButS-Au (adatom)-SBut complex form, which is in good agreement with the reported experiments and theoretical results for thiolates with shorter alkyl chains. The cis form of ButS-Au (adatom)-SBut motifs is preferred by 0.11 eV with respect to the trans form, and by 0.15 eV over the mixed cis-trans configurations due to the steric hindrance between adjacent butyl groups. It appears that the motif of Au adatom on the Au(111) surface is favored even for butylthiolate. | - |
dc.language | English | - |
dc.publisher | KOREAN CHEMICAL SOC | - |
dc.subject | GENERALIZED GRADIENT APPROXIMATION | - |
dc.subject | DENSITY-FUNCTIONAL THEORY | - |
dc.subject | C(4 X-2) STRUCTURE | - |
dc.subject | ADSORPTION | - |
dc.subject | THIOLATE | - |
dc.subject | SURFACE | - |
dc.subject | DIFFRACTION | - |
dc.subject | EXCHANGE | - |
dc.subject | SYSTEMS | - |
dc.subject | ALKANETHIOLS | - |
dc.title | Structures of Butylthiolate Self-Assembled Monolayers on Au(111) with Gold Adatoms | - |
dc.type | Article | - |
dc.identifier.wosid | 000296654500017 | - |
dc.identifier.scopusid | 2-s2.0-80054968766 | - |
dc.type.rims | ART | - |
dc.citation.volume | 32 | - |
dc.citation.issue | 10 | - |
dc.citation.beginningpage | 3614 | - |
dc.citation.endingpage | 3617 | - |
dc.citation.publicationname | BULLETIN OF THE KOREAN CHEMICAL SOCIETY | - |
dc.contributor.localauthor | Lee, Yoon Sup | - |
dc.contributor.nonIdAuthor | Ryu, Seol | - |
dc.contributor.nonIdAuthor | Han, Young-Kyu | - |
dc.description.isOpenAccess | Y | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordAuthor | Butylthiolate self-assembled monolayer | - |
dc.subject.keywordAuthor | Surface slab calculation | - |
dc.subject.keywordAuthor | Local basis set | - |
dc.subject.keywordAuthor | Au adatom on Au surface | - |
dc.subject.keywordPlus | GENERALIZED GRADIENT APPROXIMATION | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THEORY | - |
dc.subject.keywordPlus | C(4 X-2) STRUCTURE | - |
dc.subject.keywordPlus | ADSORPTION | - |
dc.subject.keywordPlus | THIOLATE | - |
dc.subject.keywordPlus | SURFACE | - |
dc.subject.keywordPlus | DIFFRACTION | - |
dc.subject.keywordPlus | EXCHANGE | - |
dc.subject.keywordPlus | SYSTEMS | - |
dc.subject.keywordPlus | ALKANETHIOLS | - |
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