A Potential for the Simulation of Siliceous Zeolites Fit to the Infrared Spectra of Silica Polymorphs

A potential energy model for siliceous zeolites based in part on fits to infrared (IR) spectra has been developed by extending the MZHB potential [Sahoo and Nair, J. Comput. Chem. 2015, 36, 1562-1567]. This potential is tested in terms of its ability to model seven silica polymorphs (α-quartz, α-cristobalite, and five siliceous zeolites: zeolite Y, sodalite, silicalite-1, zeolite A, and chabazite). We observe that this potential performs similarly to the MZHB potential in predicting silica polymorphs' geometrical observables and bulk moduli but in general reproduces silica polymorphs' IR spectra better. A sensitivity analysis shows significant sensitivity of the lattice parameter to the atomic partial charges, indicating a possible target for the parameterization of the atomic partial charges for crystalline materials.