Search results for "cyclacenes"
showing 2 items of 2 documents
From small to medium and beyond: a pragmatic approach in predicting properties of Ne containing structures
2013
In this study, we outlined a pragmatic approach for structural studies leading to better understanding of polycarbon structures using 21Ne as a nuclear magnetic resonance (NMR) probe. 21Ne NMR parameters of a single neon atom and its dimer were predicted at the CCSD(T) level in combination with large basis sets. At a lower level of theory, an interaction of neon atom with 1,3-cyclopentadiene ring and with five- and six-membered rings in carbazole was studied using the restricted Hartree–Fock (RHF) and density functional theory (DFT) combined with smaller basis sets. The RHF and DFT modelling of neon interaction with nanosized objects were performed on cyclacenes and selected fullerenes.
DFT study of zigzag (n, 0) single-walled carbon nanotubes: 13C NMR chemical shifts
2016
Abstract 13 C NMR chemical shifts of selected finite-size models of pristine zigzag single walled carbon nanotubes (SWCNTs) with a diameter of ∼0.4–0.8 nm and length up to 2.2 nm were studied theoretically. Results for finite SWCNTs models containing 1, 4 and 10 adjacent bamboo-type units were compared with data obtained for infinite tubes in order to estimate the reliability of small finite models in predicting magnetic properties of real-size nanotubes and to assess their tube-length dependence. SWCNTs were fully optimized using unrestricted density functional theory (DFT-UB3LYP/6-31G*). Cyclacenes, as the shortest models of open-ended zigzag SWCNTs, with systematically varying diameter w…