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

作者：Kyrychenko Alexander^*; Karpushina Galina V; Bogatyrenko Sergey I; Kryshtal Alexander P; Doroshenko Andrey O

来源：Computational and Theoretical Chemistry, 2011, 977(1-3): 34-39.

DOI：10.1016/j.comptc.2011.09.003

• Nanostructures
• Gold nanoparticle
• Dodecanethiol
• Coarse-grained model
• Molecular dynamics simulation

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 AuCl(4)(-) 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.

• 出版日期2011-12-15