Regensburg 2025 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 22: Poster Surface Reactions
O 22.3: Poster
Montag, 17. März 2025, 18:00–20:00, P2
Investigation of the water-GaN(1010) and water-GaN(0001) interface by ab initio molecular dynamics simulations — •Marius Otto, Christian Dreßler, Fabian Ullmann, and Stefan Krischok — Technische Universität Ilmenau
We have performed ab initio molecular dynamics simulations to investigate the dissociative adsorption of water at the water-GaN(1010) and water-GaN(0001) interfaces. Our results confirm that water undergoes dissociative adsorption on both surfaces, with notable differences in the protonation states of the adsorbed oxygen species. On the non-polar GaN(1010) surface, Ga atoms are exclusively coordinated by hydroxyl (OH) groups, whereas the polar GaN(0001) surface shows a mixed coverage of hydroxyl (OH) and water (H2O) species. The dissociation of water is significantly more pronounced on the GaN(1010) surface due to the availability of distinct adsorption sites for both hydrogen and hydroxyl groups. In contrast, on the GaN(0001) surface, steric shielding of the adsorption sites inhibits water dissociation, resulting in reduced reactivity. In addition, we have also compared our simulations to XPS and UPS measurements.
Keywords: Gallium nitrate; water adsorption