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

Author

Listed:
  • Jiaxin Zheng
  • Lu Wang
  • Khabibulakh Katsiev
  • Yaroslav Losovyj
  • Elio Vescovo
  • D. Goodman
  • Peter Dowben
  • Jing Lu
  • Wai-Ning Mei

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. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2013

Suggested Citation

  • Jiaxin Zheng & Lu Wang & Khabibulakh Katsiev & Yaroslav Losovyj & Elio Vescovo & D. Goodman & Peter Dowben & Jing Lu & Wai-Ning Mei, 2013. "Adsorption configurations of carbon monoxide on gold monolayer supported by graphene or monolayer hexagonal boron nitride: a first-principles study," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 86(10), pages 1-7, October.
    • Handle: RePEc:spr:eurphb:v:86:y:2013:i:10:p:1-7:10.1140/epjb/e2013-40171-7
    DOI: 10.1140/epjb/e2013-40171-7
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    Cited by:

    1. Ajanta Maity & Richard Pinčák, 2021. "Density functional study of blue phosphorene–metal interface," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 94(4), pages 1-11, April.

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    Keywords

    Mesoscopic and Nanoscale Systems;

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