A DFT study on sensing performance of Cu-decorated Si12C12 (Cu@Si12C12) nanocage for detecting toxic cyanogen gas

The adsorption of NCCN molecule onto the outer surfaces of pristine and Cu-decorated Si12C12(Cu@Si12C12) nanocage is investigated using density functional theory (DFT) calculations. According to theresults of the calculations, the NCCN molecule could not strongly adsorb on the exterior surfaces of Si12C12nanocage. Therefore, in order to increase the efficiency of Si12C12 nanocage for NCCN adsorption, Cudecorating process was investigated. The results show that interaction between the NCCN molecule andCu@Si12C12 is chemisorptions with appreciable adsorption energy. Therefore Cu@Si12C12 is a suitableadsorbent and it is expected that can potentially to be used as nanosensors for detecting the presence of toxicNCCN molecule.

Keywords:

Sensing of cyanogen , Si12C12 nanocage , DFT , Cu-decorated , Sensor