DFT calculations of structures, 13C NMR chemical shifts, and Raman RBM mode of simple models of small-diameter zigzag (4,0) carboxylated single-walled carbon 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