A DFT study on effective detection of ClCN gas by functionalized, decorated, and doped nanocone strategies.

Density Functional Theory (DFT) was employed to investigate the interaction between cyanogen chloride (ClCN) and the surface of a carbon nanocone (CNC). The findings of this research revealed that pristine CNC is not an ideal material to detect ClCN gas due to its minimal alterations in electronic properties. In order to enhance the properties of carbon nanocones, multiple methods were implemented.