Computational and Theoretical Chemistry
Computational and Theoretical Chemistry
5 years ago

Structure, spectra, and photoinduced electron-redistribution properties of TiO2/organic copolymers with gold nanoparticles. A DFT study

Structure, spectra, and photoinduced electron-redistribution properties of TiO2/organic copolymers with gold nanoparticles. A DFT study
The structural, thermodynamic and spectral properties of photocatalytically active composite copolymers of polytitaniumoxide and hydroxyethyl methacrylate TiO2/HEMA and the copolymers with incorporated gold nanoparticles (AuNPs) TiO2/HEMA/Au have been studied using the DFT and TD-DFT theories (B3LYP/LANL08(Au)/6-31G(d,p)). Molecular clusters of TiO2 with the chemically linked residues of HEMA were considered as copolymer models containing various structure motifs, such as linear chains, double bonds, tetrahedral, cubic and octahedral TiO2 fragments. The AuNPs incorporation was modeled by Au atoms and Au7 clusters coordinated at various positions of the TiO2/HEMA copolymer. The effect of cluster structure and Au coordination modes on thermodynamic characteristics, IR spectra, electronic excitation spectra and the photoinduced electron redistribution has been analyzed on the basis of comparison with the experimental IR and UV spectra. The results demonstrate the influence of various structural features and NP coordination modes on photocatalytic properties, which is important for the synthesis of copolymers with required characteristics.

Publisher URL: www.sciencedirect.com/science

DOI: S2210271X17303870

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.