Eur. Phys. J. B (2013) 86: 441
https://doi.org/10.1140/epjb/e2013-40171-7

Regular Article

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

¹ Department of Physics, University of Nebraska at Omaha, Omaha, NE 68182-0266, USA
² State Key Laboratory for Mesoscopic Physics and Department of Physics, Peking University, Beijing 100871, P.R. China
³ Department of Chemistry, Texas A&M University, College Station TX 77842, USA
⁴ The J. Bennett Johnston Sr. Center for Advanced Microstructures and Devices, Louisiana State University, 6980 Jefferson Hwy., Baton Rouge, LA 70806, USA
⁵ Department of Physics and Astronomy, Nebraska Center for Materials and Nanoscience, University of Nebraska, Theodore Jorgensen Hall, 855 North 16th Street, P.O. Box 8800299, Lincoln, NE 68588-0299, USA
⁶ National Synchrotron Light Source, Brookhaven National Laboratory, Upton, 11973 New York, USA

^a e-mail: lukewl@gmail.com

Received: 1 March 2013
Received in final form: 9 August 2013
Published online: 28 October 2013

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 123.9139.6^◦. 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.