C54Si6 heterofullerene as a potential gas sensor for CO, NO, and HCN detection

Abstract

The adsorption of CO, NO, and HCN molecules on the C₅₄Si₆ heterofullerene is investigated on the basis of density functional theory calculations to exploit its potential applications as a gas sensor. The C₅₄Si₆ heterofullerene has two highly stable isomers (named isomer-1 and isomer-2). We find that the toxic CO, NO, and HCN molecules are chemically adsorbed on isomer-1 with moderate adsorption energies and apparent charge transfer. The electronic properties of isomer-1 are significantly influenced by the CO, NO, and HCN adsorption, especially its electric conductivity. The recovery time of the isomer-1 sensor for CO, NO, and HCN at room temperature is estimated to be short due to the medium (optimal) adsorption energies, indicating that isomer-1 (i.e. the most stable configuration) of C₅₄Si₆ heterofullerene should be a good CO, NO, and HCN sensor. Similar analysis indicates that the isomer-2 of C₅₄Si₆ heterofullerene is a potential efficient gas sensor for NO detection.