Probing alkylsilane molecular structure on amorphous silica surfaces by sum frequency generation vibrational spectroscopy: First-principles calculations

The Journal of Chemical Physics
Conrard Giresse Tetsassi FeugmoBenoît Champagne

Abstract

The sum frequency generation (SFG) signatures of octadecyl-trichlorosilane (OTS) and dodecyl-dimethyl-chlorosilane (DDCS) monolayers on silica were simulated in the C-H stretching region for three polarization combinations (ppp, sps, and ssp), showing the impact of the additional Si-linked methyl groups of DDCS on its SFG signatures. These simulations are based on a two-step procedure where (i) the molecular properties (vibrational frequencies, IR and Raman intensities) are evaluated using first principles methods and (ii) the three-layer model is employed to calculate the macroscopic responses using these molecular responses, the geometry of the experimental setup, and the optical properties of the layers. These first principles calculations adopt the own N-layered integrated orbital molecular mechanics (ONIOM) approach, which divides the system and enables different levels of approximation to be applied to its different parts. Here, the same ωB97X-D exchange-correlation functional is used for all parts, while the underlying silica layers are described with a smaller atomic basis set (STO-3G, 3-21G, or 6-31G) than the alkylsilane and the top silica layer (6-311G*). Calculations show that for describing the lower layer the mini...Continue Reading

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