December

Picture of the Month - December 2022

Structure modelling of molecular cluster materials on different length scales

Molecular cluster materials with the general formula [(RT)₄E₆] (R = organic substituent; T = C, Si, Ge, Sn; E = CH₂, S) with adamantane-like core structures exhibit unique nonlinear optical properties. These optical properties vary depending on the crystallinity or amorphicity of the material and the chemical composition. To understand the correlation between the chemical composition and the crystallinity and amorphicity of the material, we model these materials starting from small dimer model systems up to large simulated particles and solid states. Using small model systems, we inspected the intermolecular interactions and modeled different dimer conformers. Our investigations on the extended systems led to an extended knowledge of the short- and long-range order in the amorphous cluster materials.

This picture was submitted by Sebastian Schwan, group of Prof. Dr. Doreen Mollenhauer.