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

Jiaxin Zheng, Lu Wang (), Khabibulakh Katsiev, Yaroslav Losovyj, Elio Vescovo, D. Goodman, Peter Dowben, Jing Lu and Wai-Ning Mei

The European Physical Journal B: Condensed Matter and Complex Systems, 2013, vol. 86, issue 10, 1-7

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

Keywords: Mesoscopic and Nanoscale Systems (search for similar items in EconPapers)
Date: 2013
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DOI: 10.1140/epjb/e2013-40171-7

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