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

Abstract

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.

Keywords:

• DFT
• ²¹Ne NMR
• dispersion interactions
• carbazole
• cyclacenes
• fullerenes

Acknowledgements

L. Stobiński thanks the National Center for Research and Development for the support (projects PBS1/A5/15/2012 and GRAF-TECH/NCBR/10/29/2013). The calculation facilities and software at the Supercomputing and Networking Center in Wrocław are also acknowledged.

Additional information

Funding

T. Kupka was supported by the Faculty of Chemistry, University of Opole [grant number 8/WCH/2013-S]. The Grant Agency of the Czech Republic [grant number P208/11/0105]; the Academy of Sciences of the Czech Republic [grant number M200551205] are also acknowledged. M. Nieradka, M. Stachów and K. Radula-Janik are recipients of a PhD fellowship from a project funded by the European Social Fund Stypendia doktoranckie-inwestycja w kadrę naukową województwa opolskiego. The calculation facilities and software in the Supercomputing and Networking Center ACK CYFRONET AGH in Krakow [grant number MNiSW/SGI3700/UOpolski/061 /2008] are also acknowledged.