Mechano-Chemical Stability of Gold Nanoparticles Coated With Alkanethiolate SAMs

Report No. ARL-TR-5048
Authors: Brian J. Henz; Takumi Hawa; Michael R. Zachariah
Date/Pages: December 2009; 40 pages
Abstract: Molecular dynamics simulations are used to probe the structure and stability of alkanethiolate self-assembled monolayers (SAMs) on gold nanoparticles. We have observed that the surface of gold nanoparticles becomes highly corrugated by the adsorption of the 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.
Distribution: Approved for public release
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Last Update / Reviewed: December 1, 2009