Structures of Butylthiolate Self-Assembled Monolayers on Au(111) with Gold Adatoms

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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.
Publisher
KOREAN CHEMICAL SOC
Issue Date
2011-10
Language
English
Article Type
Article
Keywords

GENERALIZED GRADIENT APPROXIMATION; DENSITY-FUNCTIONAL THEORY; C(4 X-2) STRUCTURE; ADSORPTION; THIOLATE; SURFACE; DIFFRACTION; EXCHANGE; SYSTEMS; ALKANETHIOLS

Citation

BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.32, no.10, pp.3614 - 3617

ISSN
0253-2964
URI
http://hdl.handle.net/10203/98153
Appears in Collection
CH-Journal Papers(저널논문)
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