The effect of internal impurities on the mechanical and conductance properties of gold nanowires during elongation

S. Barzilai, F. Tavazza, L. E. Levine

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

The conductance and mechanical properties of contaminated gold nanowires (NWs) were studied using first principle calculations. Nanowires containing internal impurities of H2O or O2 were elongated along two different directions. It was found that both impurities interact with the gold atoms and affect the properties of the NWs. From a mechanical viewpoint, the impurities increase the bond strength in their vicinity and, throughout the entire elongation, remain surrounded by gold atoms. The impurities do not migrate to the surface and never end up in the single atom chain. The NW fracture always occurs at an Au-Au bond, far from the impurity. Therefore, the impurities do not affect the fracture strength but do decrease the strain at fracture. A variety of conductance effects were observed depending on the type and location of the impurity, and the O2 has the most significant impact. The O2 reduces the conductance when it is close to the gold atoms in the main pathway. However, at the late stages of the elongation, both impurities are located far from the main pathway and have little influence on the conductance.

Original languageEnglish
Article number025004
JournalModelling and Simulation in Materials Science and Engineering
Volume21
Issue number2
DOIs
StatePublished - 1 Mar 2013
Externally publishedYes

ASJC Scopus subject areas

  • Modeling and Simulation
  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Computer Science Applications

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