Monte Carlo simulation of elongating metallic nanowires in the presence of surfactants

Article

Authorship

GIMENEZ, MARIA CECILIA ; REINAUDI, LUIS ; LEIVA, EZEQUIEL PEDRO M.

Date

2015

Publishing House and Editing Place

American Institute of Physics

Magazine

JOURNAL OF CHEMICAL PHYSICS, vol. 143 American Institute of Physics

Summary Information provided by the agent in SIGEVA

Nanowires of different metals undergoing elongation were studied by means of canonical Monte Carlo simulations and the embedded atom method representing the interatomic potentials. The presence of a surfactant medium was emulated by the introduction of an additional stabilization energy, represented by a parameter Q. Several values of the parameter Q and temperatures were analyzed. In general, it was observed for all studied metals that, as Q increases, there is a greater elongation before the ... Nanowires of different metals undergoing elongation were studied by means of canonical Monte Carlo simulations and the embedded atom method representing the interatomic potentials. The presence of a surfactant medium was emulated by the introduction of an additional stabilization energy, represented by a parameter Q. Several values of the parameter Q and temperatures were analyzed. In general, it was observed for all studied metals that, as Q increases, there is a greater elongation before the nanowire breaks. In the case of silver, linear monatomic chains several atoms long formed at intermediate values of Q and low temperatures. Similar observations were made for the case of silver-gold alloys when the medium interacted selectively with Ag.