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      Effect of impurities on the mechanical and electronic properties of Au, Ag, and Cu monatomic chain nanowires

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      Author
      Çakır, D.
      Gülseren, O.
      Date
      2011
      Source Title
      Physical Review B
      Print ISSN
      2469-9950
      Electronic ISSN
      2469-9969
      Publisher
      American Physical Society
      Volume
      84
      Issue
      8
      Pages
      085450-1 - 085450-10
      Language
      English
      Type
      Article
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      Abstract
      In this study, we have investigated the interaction of various different atomic and molecular species (H, C, O, H 2, and O 2) with the monatomic chains of Au, Ag, and Cu via total-energy calculations using the plane-wave pseudopotential method based on density functional theory. The stability, energetics, mechanical, and electronic properties of the clean and contaminated Au, Ag, and Cu nanowires have been presented. We have observed that the interaction of H, C, or O atoms with the monatomic chains are much stronger than the one of H 2 or O 2 molecules. The atomic impurities can easily be incorporated into these nanowires; they form stable and strong bonds with these one-dimensional structures when they are inserted in or placed close to the nanowires. Moreover, the metal-atomic impurity bond is much stronger than the metal-metal bond. Upon elongation, the nanowires contaminated with atomic impurities usually break from the remote metal-metal bond. We have observed both metallic and semiconducting contaminated nanowires depending on the type of impurity, whereas all clean monatomic chains of Au, Cu, and Ag exhibit metallic behavior. Our findings indicate that the stability and the electronic properties of these monatomic chains can be tuned by using appropriate molecular or atomic additives. © 2011 American Physical Society.
      Permalink
      http://hdl.handle.net/11693/21816
      Published Version (Please cite this version)
      http://dx.doi.org/10.1103/PhysRevB.84.085450
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