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

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.
Authors:
 [1] ; ;  [2]
  1. IFEG, FaMAF, Universidad Nacional de Córdoba, Córdoba (Argentina)
  2. INFIQC, Departamento de Matemática y Física, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Córdoba (Argentina)
Publication Date:
OSTI Identifier:
22493425
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 24; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ATOMS; COMPUTERIZED SIMULATION; ELONGATION; GOLD ALLOYS; MONTE CARLO METHOD; NANOWIRES; POTENTIALS; SILVER ALLOYS; STABILIZATION; SURFACTANTS; TEMPERATURE DEPENDENCE