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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 35: Poster Session II

CPP 35.40: Poster

Wednesday, March 29, 2023, 11:00–13:00, P1

Effect of electron and laser irradiation on the structure of halogen substituted adamantane clusters — •Lena Albohn, Simone Sanna, Kevin Eberheim, and Ferdinand Ziese — Institu für Theoretische Physik Heinrich-Buff-Ring 16, 35392 Gießen, Germany

Functionalized adamantane molecular clusters are highly nonlinear optical materials which are able to convert infrared radiation into a directed emission supercontinuum. While the origin of the optical nonlinearity is still under debate, the amorph habitus of the materials seems to be a prerequisite for the white-light generation.

Unfortunately, many adamantane-based or organotetrel clusters crystallize in an ordered structure characterized by intense second-harmonic generation instead of white-light emission. In order to render the molecular crystals amorph, electron or laser irradiation has been suggested. In order to explain the mechanisms leading to the structural modification, we model electron or laser irradiation from first principles. Thereby, we employ halogen substituted adamantane clusters as a model system. Our calculations reveal that laser and electron irradiation have a similar effect on the compounds. Depending on the irradiation dose, intermolecular rearrangements as well as intramolecular deformations (photochemical rearrangement) may occur, thus facilitating the white-light emission.