SurfaceScience21 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 18: Poster Session II: Metal substrates II

O 18.5: Poster

Montag, 1. März 2021, 13:30–15:30, P

Dynamics of Adsorption and Desorption on Chiral Surfaces — •Sabine Charlotte Matysik and Stephen John Jenkins — Department of Chemistry, University of Cambrigde, Cambridge, United Kingdom

The relationship between structural chirality and chiral motion is not well understood and often involves different length scales for both phenomena. In this dispersion-corrected density functional theory study, we focus on the dissociative adsorption of small achiral molecules on both chiral and achiral surfaces. The interplay between chirality and surface dynamics is explored by using the transition state of the dissociation reaction as a starting point for ab initio molecular dynamics simulations. Special focus in the analysis of these reactive trajectories lies on the time evolution of rotational momenta.