SurfaceScience21 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 5: Poster Session I: Metal substrates I
O 5.5: Poster
Montag, 1. März 2021, 10:30–12:30, P
First-principles study of the coexistence of a chemisorption and physisorption state of CO on Au(111) — •Svenja M. Janke1,2 and Reinhard J. Maurer2 — 1Institute of Advanced Studies, University of Warwick, Coventry, UK — 2Department of Chemistry, University of Warwick, Coventry, UK
Accurate representation of the potential energy landscape for a molecule on a metal surface is essential to model energy transfer between the molecule and the surface, but not always straightforward. Recent experiments suggest the presence of a chemisorption and a physisorption state for CO adsorbed on Au(111). Within the all electron electronic structure code FHI-aims, we survey several approximations to Density Functional Theory for their ability to predict the adsorption state of CO on Au(111). In agreement with previous theoretical observations for similar systems, we find that common generalized gradient approximation functionals with van-der-Waals correction lead to overbinding, with the revised Perdew-Burke-Ernzerhof function with van-der-Waals correction coming closest to experimental results. Our results lay the ground work to construct a high-dimensional energy surface to study the nonadiabatic dynamics of carbonyl reactive scattering on Au(111).