Density functional theory modeling of the adsorption of small analyte and indicator dye 9-(diphenylamino)acridine molecules on the surface of amorphous silica nanoparticles

作者：Chashchikhin Vladimir; Rykova Elena^*; Bagaturyants Alexander

来源：Physical Chemistry Chemical Physics, 2011, 13(4): 1440-1447.

DOI：10.1039/c0cp00821d

The adsorption of small analyte molecules (H2O, NH3, C2H5OH, and (CH3)(2)CO) and an indicator dye, 9-(diphenylamino)acridine (DPAA), on the surface of amorphous silica particles is studied using electronic structure calculations at the DFT-D level of theory taking into account explicit corrections for van der Waals forces. Cluster models of three different types are used; two of them have been constructed using classical MD methods. The effect of particle size, local environment, and the choice of the exchange-correlation functional and basis set on the adsorption energies is studied, and adsorption energies are extrapolated to nanosized clusters. It is shown that the dye is more strongly bound to amorphous silica particles than the studied analyte molecules and that the energy of DPAA adsorption increases with the particle size, being at least twice as high as the energy of analyte adsorption for nanosized clusters. Electrostatic interactions play an important role in the adsorption of acridine dyes on the surface of silica nanoparticles.

• 出版日期2011