First principles simulation is well established as a tool that provides critical chemical insight; furnishing details of atomistic structure, energetics and chemical reaction mechanisms. Experimentally, significant progress has been made in extending the application of in situ vibrational spectroscopy to analyze and monitor the chemical structures and processes in the deposition of technological thin films. Atomic-scale simulation can play an incredibly powerful role in enabling the interpretation of complex experimental spectra. Simulated vibrational frequencies, atomic displacements and spectral intensities enable the reliable assignment of gas-phase precursor and surface adsorbate related bands. The agreement between observed and predicted spectral features provides an important link between theory and experiment, giving direct support to theoretical predictions of reaction structures, energetics and mechanisms for gas-phase reactions and surface nucleation and growth reactions in the deposition of technological thin films. Illustrative examples are discussed.

Ab initio spectroscopy for the elucidation of reaction pathways in thin film deposition

244th National Meeting (2012)

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