Interactions of noxious molecules on a single gold atom decorated an ultra-small carbon nanotube: A density functional theory study

Abstract

We investigated the interaction of five noxious molecules such as CO, CO2, H2S, NO2, and SO2 on a single gold (Au) atom decorated an ultra-small (5, 5) CNT using the density functional theory (DFT) method. We also calculated and observed the changes in geometry as a result of each molecule’s interaction on a single Au atom decorated an ultra-small (5, 5) CNT, as well as the changes in their respective adsorption energy, charge transfer, and even the changes in their electronic structure. The results of this investigation indicated that the five molecules have good and strong interactions on a single Au atom decorated an ultra-small (5, 5) CNT. Thus, we believe that a configuration of a single Au atom decorated an ultra-small (5, 5) CNT is very likely to be developed into a sensor material for detecting molecules of CO, CO2, H2S, NO2 and SO2 in the near future.