Paper Title:
The Role of Simulations in Nanoscience, a Case Study: Gold Nanowires
  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.

  Info
Periodical
Solid State Phenomena (Volumes 121-123)
Edited by
Chunli BAI, Sishen XIE, Xing ZHU
Pages
1007-1010
DOI
10.4028/www.scientific.net/SSP.121-123.1007
Citation
E. Z. da Silva, "The Role of Simulations in Nanoscience, a Case Study: Gold Nanowires", Solid State Phenomena, Vols. 121-123, pp. 1007-1010, 2007
Online since
March 2007
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Price
$32.00
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