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

Autor:	Yoon Sup Lee, Seol Ryu, Jeewon Kang, Young-Kyu Han
Rok vydání:	2011
Předmět:	chemistry.chemical_classification Steric effects Crystallography Adsorption chemistry Superlattice Self-assembled monolayer Density functional theory General Chemistry Alkyl Basis set Surface reconstruction
Zdroj:	Bulletin of the Korean Chemical Society. 32:3614-3617
ISSN:	0253-2964
DOI:	10.5012/bkcs.2011.32.10.3614
Popis:	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() 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.
Databáze:	OpenAIRE
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