Computational Study of Nanostructures for Sensing

We focus on theoretical research of optical in-silico ammonia sensors built from nanostructures functionalized with pyrene-4,5-dione (Py-D) with the goal of understanding the structural, optical and electronic properties. Computational methods are useful for both providing confirmation for experiments as well as unique information that is difficult for experiments to observe. Py-D reacts with Ammonia to produce 4-ONE_5-Imine-Py and H2O. Gaussian 16, a software package, was used to run Density Functional Theory calculations to clarify the mechanism behind experimental observations. The Gibbs free energy of the reactant and product was found, computationally confirming that the reaction is spontaneous. In addition to this, a transition state between the reactant and product was found, giving unique insight into the pathway of the reaction.