Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/104918
Type: Artigo de evento
Title: The Role Of Simulations In Nanoscience, A Case Study: Gold Nanowires
Author: Da Silva E.Z.
Abstract: Suspended gold nanowires can be made atomically thin with as many as five atoms, showing extremely large Au-Au bond distances. Using tools derived from Density Functional Theory (DFT) we study many questions posed by the experiments. First we use realistic molecular dynamics simulation to study the mechanisms of formation, evolution and breaking of these atomically thin Au nanowires under stress. We show how defects induce the formation one-atom chains that can grow as long as five-atoms before breaking. Results are in excellent agreement with experiments, except for the resulting shorter bond distances. In order to address this question, we use ab initio electronic structure calculations to show that the exceedingly large Au-Au interatomic distances experimentally obtained could be the effect of impurities. We studied the effect of single impurities H, B, C, N, O, S and small molecules as H2 on the nanowire's electronic and structural properties, in particular how they affect the maximum Au-Au bond length.
Editor: Trans Tech Publications Ltd
Rights: fechado
Identifier DOI: 
Address: http://www.scopus.com/inward/record.url?eid=2-s2.0-38549145799&partnerID=40&md5=5d16da676280b37d2d73f1184cde83f9
Date Issue: 2007
Appears in Collections:Unicamp - Artigos e Outros Documentos

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