September

Picture of the Month - September 2022

Correlating the nonlinear optical activity with electronic and structural properties of molecular clusters

Special molecular clusters based on the (hetero)adamantane structure were shown to emit white light upon irradiation with a continuous wave infrared laser (doi: 10.1002/cptc.202100130). This strongly nonlinear optical effect and its origin can be investigated by atomistic calculations, e.g., in the framework of the density functional theory. These demonstrate that the magnitude of the spatial overlap between occupied and unoccupied orbitals separated by a given energy correlates with the intensity of the optical activity at that energy. This allows to estimate the contribution of specific sub-structures to the optical response. The knowledge of the intertwinement between structural and optical properties can be then used to tailor materials optimized for specific applications.

This picture was submitted by Prof. Dr. Simone Sanna.

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