Modelling of the Stabilization of the Complex of a Single Walled (5,5) Carbon Nanotube C60H20 with Cumulenic or Acetylenic Chain

摘要

Model calculations have been carried out for a (5,5) single walled carbon nanotube (SWNT) C60H20 and cumulene C2nH4 or acetylene C2nH2 (n = 1–4) chains and for their complexes obtained by insertion of a respective chain into the nanotube to check whether the theoretical simulation can (a) reproduce the stabilization of such supramolecular system and (b) propose which structure, i. e. acetylenic or cumulenic one, forms more stable complexes with SWNTs on the basis of quantum chemical calculations. In agreement with expectations, the calculations have revealed that the supramolecular systems are not stabilized at the DFT and HF level but, interestingly, reveal stabilization at the MP2/6-31G* level. Practically the same HOMO and LUMO energy gaps and very small charge transfer between the SWNT and chains have been found.