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      First-principles calculations of Pd-terminated symmetrical armchair graphene nanoribbons

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      Author
      Kuloglu, A. F.
      Sarikavak-Lisesivdin, B.
      Lisesivdin, S. B.
      Özbay, Ekmel
      Date
      2013
      Source Title
      Computational Materials Science
      Print ISSN
      0927-0256
      Publisher
      Elsevier
      Volume
      68
      Pages
      18 - 22
      Language
      English
      Type
      Article
      Item Usage Stats
      157
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      110
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      Abstract
      The effects of Palladium (Pd) termination on the electronic properties of armchair graphene nanoribbons (AGNRs) were calculated by using ab initio calculations. After a geometric optimization process, the electronic band structures, density of states, and binding energies of AGNRs with Na = 5-15 were calculated. Pd-termination was found to significantly influence the electronic properties of AGNRs. In DOS, many Q0D and Q1D type states were observed. Binding energy (BE) for single-side or both-side Pd-terminated structures represents characteristic drops with the increasing GNR width. With the increasing GNR width, the BEs of these structures become similar to hydrogenated structures. Because of the GNR width, dependent BE also gave information on the possible stiffness information, in which all of this information can be used in studies where controlled binding to graphene is required.
      Keywords
      GNR
      Graphene
      Nanoribbon
      Palladium
      Passivation
      Termination
      Ab initio calculations
      Armchair graphene nanoribbons
      Electronic band structure
      First-principles calculation
      Geometric optimization
      GNR
      Nanoribbon
      Termination
      Binding energy
      Calculations
      Electronic properties
      Graphene
      Palladium
      Passivation
      Nanoribbons
      Permalink
      http://hdl.handle.net/11693/21105
      Published Version (Please cite this version)
      http://dx.doi.org/10.1016/j.commatsci.2012.10.011
      Collections
      • Department of Electrical and Electronics Engineering 3524
      • Department of Physics 2299
      • Nanotechnology Research Center (NANOTAM) 1006
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