Effect Of Impurities On The Breaking Of Au Nanowires

dc.creatorNovaes F.D.
dc.creatorDa Silva E.Z.
dc.creatorDa Silva A.J.R.
dc.creatorFazzio A.
dc.date2004
dc.date2015-06-26T14:23:10Z
dc.date2015-11-26T14:11:25Z
dc.date2015-06-26T14:23:10Z
dc.date2015-11-26T14:11:25Z
dc.date.accessioned2018-03-28T21:11:57Z
dc.date.available2018-03-28T21:11:57Z
dc.identifier
dc.identifierSurface Science. , v. 566-568, n. 1-3 PART 1, p. 367 - 371, 2004.
dc.identifier396028
dc.identifier10.1016/j.susc.2004.06.126
dc.identifierhttp://www.scopus.com/inward/record.url?eid=2-s2.0-4544246515&partnerID=40&md5=7db00f2c5bec0e110e858bdd35f2eb11
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/94097
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/94097
dc.identifier2-s2.0-4544246515
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1241723
dc.descriptionUsing 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.
dc.description566-568
dc.description1-3 PART 1
dc.description367
dc.description371
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dc.languageen
dc.publisher
dc.relationSurface Science
dc.rightsfechado
dc.sourceScopus
dc.titleEffect Of Impurities On The Breaking Of Au Nanowires
dc.typeActas de congresos


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