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Adsorption configurations of carbon monoxide on gold monolayer supported by graphene or monolayer hexagonal boron nitride: a first-principles study

  • Jiaxin Zheng
  • Lu WangEmail author
  • Khabibulakh Katsiev
  • Yaroslav Losovyj
  • Elio Vescovo
  • D. Wayne Goodman
  • Peter A. Dowben
  • Jing Lu
  • Wai-Ning Mei
Regular Article

Abstract

Using density functional theory with a semiempirical van der Waals approach proposed by Grimme, the adsorption behavior of carbon monoxide on a gold monolayer supported by graphene or monolayer hexagonal boron nitride has been investigated. Based on the changes in the Dirac cone of graphene and a Bader charge analysis, we observe that the Au(111) monolayer gains a small charge from graphene and monolayer h-BN. The adsorbed CO molecule adopts similar adsorption configurations on Au(111)/graphene and Au(111)/h-BN with Au-C distance 2.17−2.50 Å and Au-C-O angle of 123.9°–139.6°. Moreover, we found that for low CO coverages, bonding to the gold surface is surprisingly energy-favorable. Yet the CO adsorption binding energy diminishes at high coverage due to the repulsive van der Waals interactions between CO molecules.

Keywords

Mesoscopic and Nanoscale Systems 

Supplementary material

10051_2013_1100_MOESM1_ESM.pdf (4.1 mb)
Supplementary material, approximately 4.09 MB.

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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2013

Authors and Affiliations

  • Jiaxin Zheng
    • 1
    • 2
  • Lu Wang
    • 1
    Email author
  • Khabibulakh Katsiev
    • 3
  • Yaroslav Losovyj
    • 4
    • 5
  • Elio Vescovo
    • 6
  • D. Wayne Goodman
    • 3
  • Peter A. Dowben
    • 5
  • Jing Lu
    • 2
  • Wai-Ning Mei
    • 1
  1. 1.Department of PhysicsUniversity of Nebraska at OmahaOmahaUSA
  2. 2.State Key Laboratory for Mesoscopic Physics and Department of PhysicsPeking UniversityBeijingP.R. China
  3. 3.Department of ChemistryTexas A&M UniversityCollege StationUSA
  4. 4.The J. Bennett Johnston Sr. Center for Advanced Microstructures and DevicesLouisiana State UniversityBaton RougeUSA
  5. 5.Department of Physics and Astronomy, Nebraska Center for Materials and NanoscienceUniversity of NebraskaLincolnUSA
  6. 6.National Synchrotron Light SourceBrookhaven National LaboratoryUptonUSA

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