Computational and Theoretical Chemistry
Computational and Theoretical Chemistry
5 years ago

Low-dimensional nanocomplexes based on planar tetracoordinate Si/Ge: nanoribbons XnNi2n+2Cl2n+2 (X = Si, Ge) and nanotubes SinNi2nCl2n

Low-dimensional nanocomplexes based on planar tetracoordinate Si/Ge: nanoribbons XnNi2n+2Cl2n+2 (X = Si, Ge) and nanotubes SinNi2nCl2n
Planar tetracoordinate silicon/germanium (ptSi and ptGe) clusters, D4h SiNi4Cl4 and GeNi4Cl4, are used to construct three series of low-dimensional ptSi/ptGe nanostructures: nanoribbon complexes X n Ni2 n +2Cl2 n +2 (X = Si, Ge; n = 1−8) and nanotube complexes Si n Ni2 n Cl2 n (n = 11−14), denoted as 1−8, 1′−8′, and 9−12, respectively. Density-functional theory (DFT) calculations indicate that all species are true minimum on their potential energy surfaces. Chemical integrity of ptSi/ptGe is maintained in the nanostructures. The ptSi based nanoribbons undergo out-of-plane distortion, whereas ptGe based ones are perfectly planar. This observation is attributed to steric effects of Cl ligands in the former species. A chemical bonding model is proposed for D4h SiNi4Cl4 and GeNi4Cl4 clusters, featuring π and σ aromaticity. Aromaticity appears to be preserved for ptSi/ptGe centers in the nanoribbon complexes.

Publisher URL: www.sciencedirect.com/science

DOI: S2210271X18300525

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.