Publication Date:
2008-08-16
Description:
The structure of self-assembled monolayers (SAMs) of long-chain alkyl sulfides on gold(111) has been resolved by density functional theory-based molecular dynamics simulations and grazing incidence x-ray diffraction for hexanethiol and methylthiol. The analysis of molecular dynamics trajectories and the relative energies of possible SAM structures suggest a competition between SAM ordering, driven by the lateral van der Waals interaction between alkyl chains, and disordering of interfacial Au atoms, driven by the sulfur-gold interaction. We found that the sulfur atoms of the molecules bind at two distinct surface sites, and that the first gold surface layer contains gold atom vacancies (which are partially redistributed over different sites) as well as gold adatoms that are laterally bound to two sulfur atoms.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Cossaro, A -- Mazzarello, R -- Rousseau, R -- Casalis, L -- Verdini, A -- Kohlmeyer, A -- Floreano, L -- Scandolo, S -- Morgante, A -- Klein, M L -- Scoles, G -- New York, N.Y. -- Science. 2008 Aug 15;321(5891):943-6. doi: 10.1126/science.1158532.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Istituto Nazionale per la Fisica della Materia-Consiglio Nazionale delle Ricerche (INFM-CNR) Laboratorio TASC, I-34012 Trieste, Italy.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/18703737" target="_blank"〉PubMed〈/a〉
Print ISSN:
0036-8075
Electronic ISSN:
1095-9203
Topics:
Biology
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Chemistry and Pharmacology
,
Computer Science
,
Medicine
,
Natural Sciences in General
,
Physics
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