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Type: Artigo de evento
Title: Effect Of Impurities On The Breaking Of Au Nanowires
Author: Novaes F.D.
Da Silva E.Z.
Da Silva A.J.R.
Fazzio A.
Abstract: Using ab initio density functional theory total energy calculations, we study the influence of H, B, C, N, O, and S in the rupture of a gold nanowire. In particular, using an as realistic as possible model for a suspended gold nanowire under stress, we observe that the Au wire always breaks at an Au-Au bond, with a maximum bond length between 3.0 and 3.1 Å. Therefore, the experimentally observed large Au-Au bonds before the rupture of the nanowire (≈3.6 Å) are probably due to the presence of light impurities (X) forming Au-X-Au bonds. We obtain that the maximum Au-Au distance, for X equals C or N, is of the order of 3.9 Å, whereas for B and O it is of the order of 4.1 Å. On the other hand, for H this maximum distance before the rupture of the wire is approximately 3.6 Å, being the best candidate to explain the experimental results. For both C and H impurities, we present a detailed analysis of the neck atoms electronic structures, and compare them with similar results for the pure nanowire. © 2004 Elsevier B.V. All rights reserved.
Rights: fechado
Identifier DOI: 10.1016/j.susc.2004.06.126
Date Issue: 2004
Appears in Collections:Unicamp - Artigos e Outros Documentos

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