Source:http://linkedlifedata.com/resource/pubmed/id/21479318
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
20
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| pubmed:dateCreated |
2011-5-5
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| pubmed:abstractText |
We compare the stability of various structures of high coverage self-assembled monolayers (SAMs) of short alkylthiolates, S(CH(2))(n-1)CH(3) (= C(n)), on Ag(111) and Au(111). We employ: (i) the ab initio thermodynamics approach based on density functional theory (DFT) calculations, to compare the stability of SAMs of C(1) (with coverages ? = 3/7 and 1/3) on both substrates, and (ii) a set of pairwise interatomic potentials derived from second-order Møller-Plesset (MP2) perturbation theory calculations, to estimate the role of chain-chain (Ch-Ch) interactions in the structure and stability of SAMs of longer chain alkylthiolates. For C(1)/Ag(111) (C(1)/Au(111)) the SAM with ? = 3/7 is more (less) stable than for ? = 1/3 in a wide range of temperatures and pressures in line with experiments. In addition, for the molecular densities of SAMs corresponding to ? = 3/7 and 1/3, the MP2-based Ch-Ch interaction potential also predicts the different chain orientations observed experimentally in SAMs of alkylthiolates on Ag(111) and Au(111). Thus, for short length alkylthiolates, a simple model based on first principles calculations that separately accounts for molecule-surface (M-S) and Ch-Ch interactions succeeds in predicting the main structural differences between the full coverage SAMs usually observed experimentally on Ag(111) and Au(111).
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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:status |
PubMed-not-MEDLINE
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| pubmed:month |
May
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| pubmed:issn |
1463-9084
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| pubmed:author | |
| pubmed:copyrightInfo |
This journal is © the Owner Societies 2011
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| pubmed:issnType |
Electronic
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| pubmed:day |
28
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| pubmed:volume |
13
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| pubmed:owner |
NLM
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| pubmed:authorsComplete |
Y
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| pubmed:pagination |
9353-62
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| pubmed:year |
2011
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| pubmed:articleTitle |
Theoretical study of the structure of self-assembled monolayers of short alkylthiolates on Au(111) and Ag(111): the role of induced substrate reconstruction and chain-chain interactions.
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| pubmed:affiliation |
Laboratorio de Colisiones Atómicas, Facultad de Ciencias Exactas Ingeniería y Agrimensura, Universidad Nacional de Rosario (UNR), Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET), Av. Pellegrini 250 (2000) Rosario, Argentina.
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| pubmed:publicationType |
Journal Article
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