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Article
Thermodynamic properties of gold nanoparticles described by Sutton-Chen potential and Quantum Sutton-Chen potential
Polymer Science Faculty Research
  • Gustavo Carri, The University of Akron
Document Type
Article
Publication Date
4-1-2007
Abstract

Thermodynamic properties of gold nanoparticles (<1.6nm) have been investigated by atomistic Monte Carlo simulations with three different potential functions/parameterizations (Sutton-Chen potential, Sutton-Chen potential with Pawluk's parameterization, and Quantum Sutton-Chen potential). The melting temperature of gold nanoparticles is predicted and compared to other theoretical and experimental values. The agreement between the predicted melting temperatures and the experimental values was not satisfactory for any of the three potentials in the studied range of sizes. However, the Sutton-Chen potential showed very good agreement for nanoparticles larger than 1.3nm while the Quantum Sutton-Chen potential exhibited a trend of melting temperatures similar to the experimental one although it consistently overestimated the melting temperatures.

Citation Information
Gustavo Carri. "Thermodynamic properties of gold nanoparticles described by Sutton-Chen potential and Quantum Sutton-Chen potential" Vol. 52 (2007)
Available at: http://works.bepress.com/gustavo_carri/17/