Haiying He, Stan Zygmunt
Arts and Sciences
Physics and Astronomy
Silver halide is a material that was traditionally used in photographic films. In recent years, there has been a revived interest in using small clusters of silver halides for photocatalytic and photovoltaic applications. We present the results of a theoretical study of neutral and anionic AgnXn (X = F, Cl, and Br, and n = 1-6) clusters. Quantum-mechanical calculations were performed using Density Functional Theory (DFT) in search of the lowest-energy isomers of the neutral and anionic clusters with applied symmetry constraints. The optimal configurations are compared across the series of AgF, AgCl, and AgBr. The variation in binding energies, bond lengths, charge distributions, HOMO-LUMO gaps, and electron affinities will be discussed as a function of cluster size and composition. The study of these clusters allows us to gain a better understanding of the structure and function of these materials in current and future applications.
Langholz, Erik; Place, Stephen; Tiessen, John Eric; He, Haiying; and Zygmunt, Stan, "A First-Principle Study of Small Neutral and Anionic Silver Halide Clusters" (2014). Symposium on Undergraduate Research and Creative Expression (SOURCE). 341.