Molecular Simulations of Gold Nanoparticles Coated With Self-Assembled Alkanethiolate Monolayers

Abstract

In order to utilize the novel electrical, magnetic, optical, and physical properties of coated metal nanoparticles, one must be able to efficiently predict the nanoparticle size-dependent properties and to fabricate consistently sized nanoparticles. Both of these goals can be obtained through the use of numerical simulation. In this work the gold nanoparticle and nanoparticle/self-assembled monolayer systems have been analyzed with a physically accurate and computationally efficient numerical simulation. The simulation model and method are described in the following paper.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
Nov 01, 2006
Accession Number
ADA481901

Entities

People

  • Brian J. Henz
  • James W. Fischer
  • Michael R. Zachariah

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Algorithms
  • Chemistry
  • Coefficients
  • Density Functional Theory
  • Diffusion Coefficient
  • Energy
  • Equations
  • Materials
  • Metallic Nanoparticles
  • Molecular Dynamics
  • Molecular Mechanics Methods
  • Nanoparticles
  • Particles
  • Pressure Distribution
  • Simulations
  • Surface Properties
  • Surface Tension

Readers

  • Computational Fluid Dynamics (CFD)
  • Nanocomposite Materials Science
  • Nanoscale Plasmonic Nanotechnology

Technology Areas

  • Biotechnology