Structural Preferences of Single-Walled Silica Nanostructures: Nanospheres and Chemically Stable Nanotubes

DFT calculation of structures and NMR ch

DFT calculation of structures and NMR chemical shifts of simple models of small diameter zigzag single wall carbon nanotubes (SWCNTs)

✍ Teobald Kupka; Michał Stachów; Marzena Nieradka; Leszek Stobiński 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 497 KB

## Abstract Linearly conjugated benzene rings (acenes), belt‐shape molecules (cyclic acenes) and model single wall carbon nanotubes (SWCNTs) were fully optimized at the unrestricted level of density functional theory (UB3LYP/6‐31G\*). The models of SWCNTs were selected to get some insight into the