An Ab-initio Study of the C-18 nanocluster for Hazardous Gas Sensor Application

Understanding the interaction mechanism of CO, NO, and NH3 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 NH3 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.