Preparation, structure, and a coarse-grained molecular dynamics model for dodecanethiol-stabilized gold nanoparticles

被引：36

作者：

Kyrychenko, Alexander ^{[1
,2
,3
]}

Karpushina, Galina V. ^{[1
]}

Bogatyrenko, Sergey I. ^{[1
]}

Kryshtal, Alexander P. ^{[1
]}

Doroshenko, Andrey O. ^{[1
,2
,3
]}

机构：

[1] Kharkov Natl Univ, UA-61022 Kharkov, Ukraine

[2] Ukrainian Amer Lab Computat Chem, UA-61001 Kharkov, Ukraine

[3] Ukrainian Amer Lab Computat Chem, Jackson, MS USA

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2011年 / 977卷 / 1-3期

基金：

瑞士国家科学基金会;

关键词：

Nanostructures; Gold nanoparticle; Dodecanethiol; Coarse-grained model; Molecular dynamics simulation; SELF-ASSEMBLED MONOLAYERS; SIZE;

D O I：

10.1016/j.comptc.2011.09.003

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Thiol-stabilized metal nanoparticles possess unique properties in the comparison with larger-scale materials, which enable their use in many promising chemical and biological applications. We have synthesized thiol-coated colloidal gold nanoparticles (AuNP) soluble in non-polar organic solvents by a simplified procedure, in which AuCl4- was initially reduced in aqueous phase and then coated with thiol residues and transferred to organic phase. Using the transmission electron micrograph (TEM) imaging, the average diameter of a dodecanethiol-stabilized AuNP was estimated to be 3.75 +/- 0.06 nm. Based on the experimental TEM data, a new coarse-grained molecular dynamics model of AuNP was developed. The model was applied for studying self-assembly of AuNPs on a flat graphite surface, enabling further elucidating the structure and packing of the ligand shell around the spherical nanoparticle core. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：34 / 39

页数：6

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