Nano Science and Technology InstituteNano Science and Technology Institute
Nano Science and Technology Institute 2003 NSTI Nanotechnology Conference & Trade Show
Nanotech 2003
BioNano 2003
Index of Authors
2003 Sub Sections
Press Room
NSTI Events
Site Map
Nanotech Proceedings
Nanotechnology Proceedings
Supporting Organizations
Supporting Organizations
Event Contact
696 San Ramon Valley Blvd., Ste. 423
Danville, CA 94526
Ph: (925) 353-5004
Fx: (925) 886-8461

Effect of impurities in the breaking of Gold nanowires

Antonio J. R. da Silva, Frederico D. Novaes, Edison Z. da Silva, and A. Fazzio
Instituto de Fisica - Universidade de Sao Paulo, BR

Keywords: Gold Nanowires, Large Au-Au distances, Atomistic Simulations

Surprisingly large interatomic distances, in the range of 3.6-4.0 Å, have been reported for one atom thick gold nanowires by various experimental groups. From a theoretical viewpoint, no one has been able to reproduce the above mentioned large distances for clean nanowires, the maximum obtained values being of the order of 3.0-3.1 Å. In an attempt to explain these results we have decided, therefore, to systematically study, based on ab initio total energy Density Functional Theory calculations, the effect of impurities in gold nanowires under stress. We conclude that the presence of C impurities in Au nanowires would result in distances significantly larger than 3.6 Å (approximately 3.9 Å). After ruling out C as a possible explanation, the obtained Au-Au distances for the H case are in excellent agreement with the experimental results, suggesting that H impurities are most likely the source of the yet unexplained large Au-Au distances in the range of 3.6 ± 0.2 Å. Finally, an extremely large Au-Au distance (4.8 Å) has also been observed experimentally, and it has been previously suggested that this distance could be caused by two C atoms inserted into the Au nanowires. However, we also obtain that these C-C impurities under stress would result in excessively large distances (of the order of 5.3 Å), and we propose that S atoms could be the explanation for this experimental observation.

NSTI Nanotech 2003 Conference Technical Program Abstract

Featured Sponsors
Nanotech Sponsors
News Headlines
NSTI Online Community

© Nano Science and Technology Institute, all rights reserved.
Terms of use | Privacy policy | Contact