Investigating purine-functionalised carbon nanotubes and their properties: a computational approach

Density functional theory calculations were performed to investigate the properties of purine-functionalised carbon nanotube (CNT), including adenine and guanine functionalised models (CNT-A and CNT-G). The results indicated that the CNT-G model could be better dispersed in the hydrated systems, whereas the CNT-A model could be expected as a more favourably stable structure. The results also indicated that the quadrupole coupling constant (C(Q)) for the nitrogen atoms of the CNT-G model detects more significant changes than the CNT-A model with respect to the individual guanine and adenine structures.