Atomistic simulations of materials for optical che

Authors: Andrey A Safonov Elena A Rykova Alexander A Bagaturyants Vyacheslav A Sazhnikov Michael V Alfimov

Publish Date: 2010/11/16

Volume: 17, Issue: 8, Pages: 1855-1862

PDF Link

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 DFTD approximation The PBE exchangecorrelation potential was used in the calculations The structures of complexes between the analyte and the substrate were determined by optimizing their groundstate geometry using the SVP splitvalence doublezeta plus polarization basis set The complex formation energies were refined by singlepoint calculations at the calculated equilibrium geometries using the sufficiently large triplezeta 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

Keywords: