An Ab‐initio Study of the C <sub>18</sub> nanocluster for Hazardous Gas Sensor Application
Shardul Vadalkar, Darshil Chodvadiya, Narayan N. Som, Keyur N. Vyas, Prafulla K. Jha, Brahmananda Chakraborty
Abstract
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.