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  • Local atomic structure of gold nanoparticles in silica glasses by using to EXAFS and DFT modeling

    Plasmonic nanoparticles make it possible to localize the electromagnetic field at scales smaller than the optical wavelength. This property is useful for the application of same objects for the creation of nanodetectors, in the processes of energy conversion and storage, in the tasks of data processing and transmission. In particular, the creation of computer chips with plasmonic elements instead of traditional semiconductors will increase their performance and energy efficiency. Our main purpose is obtaining implanted in the matrix of glass the arrays of plasmonic nanoparticles with controlled optical properties. Their properties can be varied by changing the conditions of their synthesis and post-processing. Nanoparticles are created by UV-laser influence on the gold film, precipitated on the glass surface. One of the proposed methods is long-term heating at 300 ̊C of already synthesized samples. This research presents the results of the study of the effect of temperature treatment on the atomic structure of Au nanoparticles. The study of the nanoparticles atomic structure was performed by using EXAFS-spectroscopy at the Au L3-edge. EXAFS-functions were fitted by using Stepwise EXAFS fitting-code, obtained models of the NPs atomic structure were confirmed by using DFT-optimization. The fact, that the atomic structure of NPs before and afted thermal treatment is strongly dependent of the thickness of initial gold layer (6, 10 and 70nm), is established. These differencies can be explainde by different interaction between gold film & NPs and glass matryx.

    Keywords: nanoparticles, Au, nanoplasmonics, EXAFS, DFT, atomic structure

  • Solid-state synthesis of copper-containing zeolites: local atomic structure of catalytically active copper centers by means of XAS spectroscopy and DFT modeling

    Today, catalysts based on zeolites containing transition metal ions are being intensively developed, ensuring the selectivity of the reaction of direct oxidation of methane to methanol. In current work, the X-ray absorption spectroscopy complimented with the structural models obtained in frames of the density functional theory were used to study the dependence of the local atomic structure of copper centers in mordenite type zeolites synthesized by solid-phase ion exchange using CuCl and H-MOR, upon the annealing temperature at different stages of synthesis. The typical Cu – O interatomic distances and the corresponding coordination numbers are determined. The dependence of the fraction of copper ions on the zeolite on the annealing temperature was established.

    Keywords: EXAFS, DFT, zeolites, solid-phase synthesis, methanol synthesis