Density Functional Theory calculations with implicit solvent were used to model the interaction of aqueous ions with amorphous silica. Silica clusters of varying sizes were developed and geometry optimized, both with and without a complexing tetramethylammonium ion (TMA). This system was chosen as a simple model for abrasives used in the chemical mechanical planarization (CMP) process utilized in the electronics industry to polish silicon wafers.  Infrared (IR) spectra were calculated and compared with experiment to provide a detailed understanding of the interactions between TMA and the silica cluster. Specific IR signals were attributed to normal vibrational modes of TMA in each computation, which demonstrated frequency shifts, intensity enhancement, and breaking of degeneracy.

Computed infrared spectra of ions complexed with silica surfaces

256th National Meeting (2018)

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