Feasibility of Pristine and Decorated AlN and SiC Nanotubes in Sensing of Noble Gases: A DFT study

Abstract

AbstractThe periodic boundary condition density functional theory framework was recruited in order to study the reactivity and electronic sensitivity of aluminium nitride (AlN) and silicon carbide (SiC) nanotubes as well as the gallium‐doped aluminium nitride (AlN(Ga)) and germanium‐doped silicon carbide (SiC(Ge)) nanotubes toward noble gases (NGs). In this respect, the adsorption possibility of the He, Ne, Ar, and Kr NGs onto the exterior surface of AlN, SiC, AlN(Ga) and SiC(Ge) nanotubes in the form of single‐walled armchair (5,5) was comprehensively and comparatively investigated. All possible configurations were considered and optimized at B3LYP/6‐311G (d) level of theory for each unit cells. Moreover, the single point energy calculations were applied on the completed nanotube/gas systems using different functionals including B3LYP, WB97X‐3D, M062X, and CAM−B3LYP in combination with 6–311G (d) and DEF2‐TZVP basis sets. It was found that, there are tiny differences between any possible configurations of gas and nanotube systems, and therefore, the most stable configuration of each system was chosen for further analyses such as density of state, natural bond orbital, and quantum theory of atoms in molecules in order to better understand the intermolecular interaction between NGs and nanotubes. The obtained results indicate that, the Ga‐doped and Ge‐doped nanotubes are more profound in the sensing of NGs compared to the pristine nanotubes.