Description of Ferrocenylalkylthiol SAMs on Gold by Molecular Dynamics Simulations

被引：23

作者：

Goujon, F. ^{[1
]}

Bonal, C. ^{[1
]}

Limoges, B. ^{[2
]}

Malfreyt, P. ^{[1
]}

机构：

[1] Univ Clermont Ferrand, CNRS, FRE 3099, Lab Thermodynam & Interact Mol, F-63177 Aubiere, France

[2] Univ Paris Diderot, CNRS, UMR 7591, Electrochim Mol Lab, F-75205 Paris 13, France

来源：

LANGMUIR | 2009年 / 25卷 / 16期

关键词：

SELF-ASSEMBLED MONOLAYERS; SURFACE-PLASMON RESONANCE; ELECTRON-TRANSFER; ELECTROCHEMICAL CHARACTERISTICS; STRUCTURAL-CHARACTERIZATION; FORCE-FIELD; FERROCENE; REDOX; THIOLS; ALKANETHIOLS;

D O I：

10.1021/la9007087

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Molecular dynamics simulations of mixed monolayers consisting of Fe(CH2)(12)S-/C10S-Au SAMs are carried out to calculate structural (density profiles, angular distributions, positions of atoms) and energetic properties. The purpose of this paper is to explore the possible inhomogeneity of the neutral ferrocene moieties within the monolayer. Five systems have been studied using different grafting densities for the ferrocenylalkylthiolates. The angular distributions are described in terms of the relative contributions from isolated and clustered ferrocene moieties in the binary SAMs. It is shown that the energetic contributions strongly depend on the state of the ferrocene, The ability of molecular dynamics simulations to enable better understanding the SAM structure is illustrated in this work.

引用

页码：9164 / 9172

页数：9

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