C 54 Si 6 heterofullerene as a potential gas sensor for CO, NO, and HCN detection

The adsorption of CO, NO, and HCN molecules on the C 54 Si 6 heterofullerene is investigated on the basis of density functional theory calculations to exploit its potential applications as a gas sensor. The C 54 Si 6 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 C 54 Si 6 heterofullerene should be a good CO, NO, and HCN sensor. Similar analysis indicates that the isomer- 2 of C 54 Si 6 heterofullerene is a potential efficient gas sensor for NO detection.