From small to medium and beyond: a pragmatic approach in predicting properties of Ne containing structures

In this study, we outlined a pragmatic approach for structural studies leading to better understanding of polycarbon structures using Ne-21 as a nuclear magnetic resonance (NMR) probe. Ne-21 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.