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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 32, Number 10
BKCSDE 32(10)
October 20, 2011 

Structures of Butylthiolate Self-Assembled Monolayers on Au(111) with Gold Adatoms
Seol Ryu, Jeewon Kang, Young-Kyu Han,*, Yoon Sup Lee*,
Butylthiolate self-assembled monolayer, Surface slab calculation, Local basis set, Au adatom on Au surface
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 × 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.
3614 - 3617
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