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Type: Artigo de evento
Title: Effect Of Impurities In The Breaking Of Gold Nanowires
Author: Da Silva A.J.R.
Novaes F.D.
Da Silva E.Z.
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 break 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) is probably due to the presence of light impurities (X) forming Au-X-Au bonds. We obtain that the Au-Au maximum 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, H this maximum distance before the rupture of the wire is approximately 3.6 Å, being the best candidate to explain the experimental results. An experimentally observed very large Au-Au bond of 4.8 Å is probably caused by an Au-S-Au structure, since we obtain for this configuration an Au-Au distance of ≈4.7 Å.
Rights: fechado
Identifier DOI: 
Date Issue: 2003
Appears in Collections:Unicamp - Artigos e Outros Documentos

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