In this work, the interactions of pristine, Al‐ and Ga‐doped single walled armchair (5,5) boron nitride nanotubes (BNNTs) with He, Ne, Ar and Kr rare gases (RGs) were fully investigated using several different density functional theory (DFT) functionals including pure‐GGA (PBEPBE), hybrid‐GGA (B3LYP), meta‐hybrid‐GGA (M062X) and long‐range‐corrected B3LYP (CAM−B3LYP) in combination with two 6–31G(d) and 6–311+G(d) basis sets. Natural bond orbital (NBO) and quantum theory of atoms in molecule (QTAIM) analyses were also performed to better understand the intermolecular interaction between RGs and nanotubes. The adsorption energies (Eads) indicate that RGs could be adsorbed on the surface of the BNNTs with the following trend: Ne > Kr > Ar > He. The Eads energies obtained using CAM−B3LYP method have also been found to be 13–18%, (for Ne−Kr) and 32–44% (for He−Ar) higher than those obtained from normal B3LYP functional. Moreover, analysis of the natural partial charges reveals the small charge transfer from RGs to BNNTs, which confirms the sensing of RGs by BNNTs. QTAIM analysis also supports the existence of close‐shell (non‐covalent) interactions between BNNTs and RGs. Generally, according to the obtained results, it can be concluded that, Al‐ and Ga‐doped BNNTs are remarkably more sensitive to RGs than pristine‐BNNT, and may be good candidates in designing new RG sensors.
The 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 CAMÀ 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.[a] Dr.
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