In seeking to describe macroscale piezoelectric response, having a better understanding of piezoelectric response at the single-molecule level is a necessity. In the case of organic molecules, there are millions of possible candidates which possibly have the desired properties, revealed in the magnitude of the d33 coefficient. In seeking to extend research done by Arun Gagrai and co-workers which discovered a possible relationship between first-order polarizability of a molecule and its piezoelectric response (d33), the current study seeks first to confirm this relationship with different levels of computational theory and to extend the previous work to application, where new molecules with even higher responses can be designed from principles discovered in the calculations. These results specifically take the calculations from previous results and model them in the Hartree Fock level of theory to see if the relationship is maintained, and then consider the extension of period 16 of the Periodic Chart to see if the relationship is maintained for heavier atoms, for which relativistic effects would need to be considered for in their computation, using tailored basis sets and effective core potentials.

Ab initio analysis of polarizability in molecular piezoelectric response for organic dimer systems

ACS Spring Meeting 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.