Regensburg 2016 – scientific programme

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O: Fachverband Oberflächenphysik

O 45: Graphene: Adsorption, Intercalation and Doping

O 45.10: Poster

Tuesday, March 8, 2016, 18:15–20:30, Poster E

Trends in chemical reactivity of carbon allotropes — •Sebastian Gsänger and Bernd Meyer — Interdisciplinary Center for Molecular Materials and Computer-Chemistry-Center, FAU Erlangen-Nürnberg

The specific geometry of fullerenes, carbon nanotubes with different chirality and graphene imposes certain restrictions on the network of distributed π-bonds and therefore on their electronic properties and their reactivity towards adsorption. Using density-functional theory calculations, the adsorption energies of various adsorbates on the different allotropes was evaluated. For hydroxyl groups, adsorption patterns were analyzed and correlated with the electronic structure of the carbon allotrope. Finally, differences and similarities between the allotropes were identified and analyzed.