Atomistic simulations of materials for optical chemical sensors: DFT-D calculations of molecular interactions between gas-phase analyte molecules and simple substrate models |
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Authors: | Andrey A Safonov Elena A Rykova Alexander A Bagaturyants Vyacheslav A Sazhnikov Michael V Alfimov |
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Institution: | (1) Photochemistry Center, Russian Academy of Sciences, ul. Novatorov 7a, b. 1, Moscow, 119421, Russia; |
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Abstract: | The structures of complexes of some small molecules (formaldehyde, acetaldehyde, ammonia, methylamine, methanol, ethanol,
acetone, benzene, acetonitrile, ethyl acetate, chloroform, and tetrahydrofuran, considered as possible analytes) with ethylbenzene
and silanol (C6H5C2H5 and SiH3OH, considered as models of polystyrene and silica gel substrates) and with acridine (C13H9N, considered as a model of an indicator dye molecule of the acridine series) and the corresponding interaction energies have
been calculated using the DFT-D approximation. The PBE exchange-correlation potential was used in the calculations. The structures
of complexes between the analyte and the substrate were determined by optimizing their ground-state geometry using the SVP
split-valence double-zeta plus polarization basis set. The complex formation energies were refined by single-point calculations
at the calculated equilibrium geometries using the sufficiently large triple-zeta TZVPP basis set. The calculated interaction
energies are used to assess the possibility of using dyes of the acridine series adsorbed on a polystyrene or silica substrate
for detecting the small molecules listed above. |
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