Effect of impurities in the large Au-Au distances in gold nanowires

Experimentally obtained atomically thin gold nanowires have presented exceedingly large Au-Au interatomic distances before they break. Since no theoretical calculations of pure gold nanowires have been able to produce such large distances, we have investigated, through ab initio calculations, how im...

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Bibliographic Details
Published in:Physical review letters 2003-01, Vol.90 (3), p.036101-036101, Article 036101
Main Authors: Novaes, Frederico D, da Silva, Antônio J R, da Silva, E Z, Fazzio, A
Format: Article
Language:English
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Summary:Experimentally obtained atomically thin gold nanowires have presented exceedingly large Au-Au interatomic distances before they break. Since no theoretical calculations of pure gold nanowires have been able to produce such large distances, we have investigated, through ab initio calculations, how impurities could affect them. We have studied the effect of H, B, C, N, O, and S impurities on the nanowire electronic and structural properties, in particular how they affect the maximum Au-Au bond length. We find that the most likely candidates to explain the distances in the range of 3.6 A and 4.8 A are H and S impurity atoms, respectively.
ISSN:0031-9007
1079-7114
DOI:10.1103/physrevlett.90.036101