Effect of Boron Doping on Sensing Properties of CNTs Functionalized with Nitro Group

Introduction To date, there has been no systematic study of the effect of substituting boron atoms on various types of sensory interaction. Method In order to clarify the mechanisms of sensory interaction of boron-carbon nanotubes with respect to metal atoms and to establish the effect of modification by a nitro group on them, the results of model experiments conducted using density functional theory (DFT) were used. The mechanism of functionalization is presented in this work. The sorption and sensing interaction of the obtained nanosystems with alkali metal atoms (Li, Na, K) were evaluated to assess the efficiency of each of the nanosystems considered in this work. Results The influence of impurity boron atoms replacing the carbon atoms of the nanotube surface on the sensory properties of the CNTs was determined. Discussion The energetically favorable and preferable location of the nitro group for this process is above the surface boron atom for all boron-carbon nanotubes considered. The conductivity of such systems changes upon interaction with alkali metal atoms, which makes it possible to register their presence. Conclusion The results of the study of the mechanisms of sensor interaction between alkali metal atoms and boron-carbon nanotubes functionalized with a nitro group, containing different amounts of impurity boron atoms replacing carbon atoms of the carbon nanotube surface, allow us to conclude that the obtained systems are able to register the presence of selected metal atoms (Li, Na, K).