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Title: Disparate effects of an O{sub 2} internal impurity on the elongation and quantum transport of gold and silver nanowires

In this work, we investigated the effects of an internal O{sub 2} impurity on the conductance of elongated gold and silver nanowires (NWs) using density functional theory calculations. We found that the O{sub 2} interacts with these metallic NWs very differently. In the case of gold NWs, the presence of an internal oxygen molecule locally strengthens the wire, therefore, forcing the phase transformations connected to the thinning process (3D to 2D and 2D to single atom chain) to occur far from the oxygen. As a consequence, towards the end of the elongation, the internal O{sub 2} is located far from the main conductance channel and therefore has little influence on the conductance of the NW. In contrast, in silver NWs, the presence of an internal oxygen molecule involves a larger charge transfer from the metallic atoms to the oxygen, therefore, weakening the Ag-Ag binding. During the initial stages of the elongation, several metallic bonds adjacent to the impurity break, so that in most simulations the NW thinning takes place near the O{sub 2}. This thinning mechanism places the O{sub 2} near the main conductance channel, therefore, significantly reducing the conductivity of the elongated silver NWs. For both metals, our findingsmore » agree well with the published experimental results.« less
Authors:
; ;  [1]
  1. MSED, Material Measurement Laboratory, National Institute of Standards and Technology, 100 Bureau Drive, Stop 8553, Gaithersburg, Maryland 20899 (United States)
Publication Date:
OSTI Identifier:
22218159
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 114; Journal Issue: 7; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; ATOMS; CHARGE EXCHANGE; CHEMICAL BONDS; DENSITY FUNCTIONAL METHOD; ELONGATION; GOLD; IMPURITIES; MOLECULES; OXYGEN; PHASE TRANSFORMATIONS; QUANTUM WIRES; SILVER; SIMULATION