Monte Carlo simulation of gold and silver nanoparticles in interaction with strongly surfactant media

LUIS REINAUDI; MARÍA CECILIA GIMÉNEZ

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE

AMER SCIENTIFIC PUBLISHERS

Lugar: California; Año: 2013 vol. 10 p. 2507 - 2519

1546-1955

The melting and subsequent freezing of Ag and Au nanoclusters consisting of 55 and 147 atoms and interacting with a surfactant medium is studied by Monte Carlo simulations using the embedded-atom method. In our model, the interaction with the surfactant medium is represented by an additional energy term (Q) associated to a surface atom. We observe a decrease in the transition temperature (melting point) with the increase of the value of Q. In some of the systems, before the melting, a solid-solid structural transition takes place as the temperature increases. For large values of the parameter Q, the structures obtained from the freezing tend to have morphologies that have a larger fraction of atoms at the surface and which would be otherwise unstable.