An Ab‐initio Study of the C18 nanocluster for Hazardous Gas Sensor Application

Abstract Understanding the interaction mechanism of CO, NO, and NH 3 gas molecules with cyclo[18]carbon (C 18 nanocluster) is important in developing C 18 nanocluster based sensors for hazardous gas detection. In this work, the adsorption performance of these gases with C 18 nanocluster was investigated using density functional theory (DFT) calculation. We have analyzed structural, electronic and sensing properties of C 18 along with Raman spectra to understand the sensing behaviour. We observed that the CO and NO molecules show chemisorption whereas NH 3 molecule shows physisorption towards C 18 nanocluster. The decrement of HOMO‐LUMO gap after adsorption shows increment in conductivity, which is a good sign for sensor application. The fast recovery time of C 18 nanocluster (nanosecond to femtosecond) for CO and NO adsorption makes it portable and its abundance in nature as low‐cost gas sensors. In a nutshell, the analysis of adsorption and electronic properties suggest that the C 18 nanocluster can be used as the ultra‐fast hazardous gas sensor.