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

MARÍA CECILIA GIMÉNEZ; LUIS REINAUDI; EZEQUIEL P. M. LEIVA

JOURNAL OF CHEMICAL PHYSICS

AMER INST PHYSICS

Lugar: New York; Año: 2015 vol. 143

0021-9606

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.