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


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Kuloglu A. F. , Sarikavak-Lisesivdin B., Lisesivdin S. B. , Ozbay E.

COMPUTATIONAL MATERIALS SCIENCE, vol.68, pp.18-22, 2013 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 68
  • Publication Date: 2013
  • Doi Number: 10.1016/j.commatsci.2012.10.011
  • Journal Name: COMPUTATIONAL MATERIALS SCIENCE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.18-22
  • Keywords: Palladium, Termination, Passivation, Graphene, GNR, Nanoribbon, PALLADIUM DECORATED GRAPHENE, ELECTRONIC-PROPERTIES, AB-INITIO, ADSORPTION, DENSITY, STATES, FILMS
  • Gazi University Affiliated: Yes

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 N-a = 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. (C) 2012 Elsevier B.V. All rights reserved.