Molecular Dynamics Study of Alkanethiolate Self-Assembled Monolayer Coated Gold Nanoparticle

Abstract

Through molecular simulations we have observed that the surface of gold nanoparticles become highly corrugated by the adsorption of alkanethiolate self assembled monolayers (SAMs). Furthermore, as the temperature is increased, the SAMs dissolve into the gold nanoparticle, creating a liquid mixture at temperatures much lower than the melting temperature of the gold nanoparticle. By analyzing the mechanical and chemical properties of gold nanoparticles at temperatures below the melting point of gold, with different SAM chain lengths and surface coverage properties, we have determined that the system is metastable. The model and computational results that provide support for this hypothesis are presented in this paper.

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Document Details

Document Type
Technical Report
Publication Date
Jun 01, 2007
Accession Number
ADP023776

Entities

People

  • Brian J. Henz
  • Michael R. Zachairah

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Chemical Engineering
  • Chemistry
  • Dynamics
  • Internal Pressure
  • Materials
  • Materials Processing
  • Materials Science
  • Mechanical Engineering
  • Mechanical Properties
  • Metallic Nanoparticles
  • Molecular Dynamics
  • Nanoparticles
  • Phase Transformations
  • Physical Chemistry
  • Pressure Distribution
  • Self Assembled Monolayers
  • Surface Tension

Fields of Study

  • Chemistry

Readers

  • Electrochemical Surface Science
  • Nanocomposite Materials Science
  • Thermal Physics or Thermal Science.

Technology Areas

  • Biotechnology