Dresden 2014 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 33: Nanomaterials II - Tubular nanostructures

MM 33.7: Talk

Tuesday, April 1, 2014, 17:30–17:45, IFW A

Electronic structure calculations of modified diamondoids — •Bibek Adhikari and Maria Fyta — Institute for Computational Physics, Stuttgart, Germany

Diamondoids are diamond like cage structure with hydrogen terminations, which have tremendous potential for nanotechnological applications. We focus on alteration and structural modifications of diamondoids by doping these molecules with various elements. We perform density functional theory based calculations to reveal the electronic properties of these doped diamondoids. We plan to investigate the position of the dopants with respect to the cage structure for lower as well as higher diamondoids and reveal the stability and structural characteristics with respect to different doping sites. We next turn to the study of selective functionalization of these molecules. We functionalize two sites of the same diamondoid with a thiol and amine group, respectively. In the end, we discuss the effect of functionalization of self-assembled diamondoid monolayers. The aim is to selectively tune the optical and electronic properties of diamondoids with dopants and/or functionalization groups in view of their novel nanotechnological applications.