Gas-Phase and Microsolvated Glycine Interacting with Boron Nitride Nanotubes : a B3LYP-D2* Periodic Study

The adsorption of glycine (Gly) both in gas-phase conditions and in a microsolvated state on a series of zig-zag (n,0) single-walled boron nitride nanotubes (BNNTs, n = 4, 6, 9 and 15) has been studied by means of B3LYP-D2* periodic calculations. Gas-phase Gly is found to be chemisorbed on the (4,0), (6,0) and (9,0) BNNTs by means of a dative interaction between the NH2 group of Gly and a B atom of the BNNTs, whose computed adsorption energies are gradually decreased by increasing the tube radius. On the (15,0) BNNT, Gly is found to be physisorbed with an adsorption driving force mainly dictated by π-stacking dispersion interactions. Gly adsorption in a microsolvated environment has been studied in the presence of seven water molecules by progressively microsolvating the dry Gly/BNNT interface. The most stable structures on the (6,0), (9,0) and (15,0) BNNTs present the Gly/BNNT interface fully bridged by the water solvent molecules; i.e., no direct contact between Gly and the BNNTs takes place, whereas on the (4,0) BNNT the most stable structure presents a unique direct interaction between the COO− Gly group and a B atom of the nanotube. Further energetic analyses indicate that the (6,0), (9,0) and (15,0) BNNTs exhibit a low water affinity, which favors the Gly/water interactions upon BNNT coadsorption. In contrast, the (4,0) BNNT has been found to show a large water affinity, bringing the replacement of adsorbed water by a microsolvated glycine molecule as an unfavorable process

Vinyl chloride adsorption onto the surface of pristine, Al-, and Ga-doped boron nitride nanotube: A DFT study

The density functional techniques (DFT) were put into practice to study the nature of the intermolecular in�teractions between Vinyl chloride (VCM) gas molecule with single-walled pristine, Al and Ga-doped boron nitride nanotubes (BNNT, BNAlNT, and BNGaNT, respectively). For performing optimization process, various func�tionals including PBE0, M06–2X, ωB97XD, and B3LYP-D3 were applied on both of the isolated and complex structures. All of the functionals were used together with split-valence triple-zeta basis sets with d-type Cartesian�Gaussian polarization functions (6-311G(d)). To consider the electronic structure, total density of state (DOS) analysis were employed. Natural bond orbital (NBO), quantum theory of atoms in molecules (QTAIM), and non�covalent interaction (NCI) analyses were also taken on board to discover the nature of intermolecular in�teractions between gas and nanotubes. The results of electronic structure calculations as well as population analyses has been carefully tabulated and partially depicted. The HOMO-LUMO energy gap (HLG) were dramatically changed when the dopant atom added to the BNNT. It means the impurity can improve the sensivity and reactivity of the pristine nanotube; therefore, by absorbing the VCM onto the surface of the titled nanotubes, a salient signal can produce in a typical electronic circuit. Among all of the absorbents, BNGaNT shows the most favorable material to design a nanosensor for the studied gas molecule

The adsorption of bromochlorodifluoromethane on pristine, Al, Ga, P, and As-doped boron nitride nanotubes: A study involving PBC-DFT, NBO analysis, and QTAIM

Nanostructures such as nanotubes and nanosheets are widely used in the medical industry for drug delivery, prevention, and treatment. These nanostructures are used as sensors or carriers by adsorbing functional groups. In this study, the adsorption rates of the bromochlorodifluoromethane (CBrClF2) molecule, which is used as an effective gaseous fire suppression agent, onto the outer surfaces of pristine, Al, Ga, P, and As-doped boron nitride nanotubes are investigated. A periodic boundary condition density functional theory method using both Perdew, Burke, and Ernzerhof exchange–correlation (PBEPBE) and B3LYP-D3 functionals together with the 6-311G (d) basis set were used. Subsequently, the B3LYP, CAM-B3LYP, ωB97XD, and M06-2X functionals with the 6-311G (d) basis set were used to consider the single-point energies. Natural bond orbital analysis and the quantum theory of atoms in molecule were considered using the PBEPBE/6-311G (d) method, and the results were compatible with the expected electronic properties, namely the Wiberg bond index, natural charge, natural electron configuration, donor–acceptor natural bond orbital interactions, and second-order perturbation energies. All the calculations and analyses denoted that the adsorption of the CBrClF2 molecule onto the surfaces of pristine boron nitride nanotubes occurred due to physical adsorption and van der Waals interactions. Among the doped nanotubes, the Al nanotube exhibited the highest adsorption energy compared to the other doped nanotubes

Inorganic Fullerene-like Nanoparticles and Inorganic Nanotubes

The subjects of the presented papers cover a wide range of challenges in the area of inorganic fullerene-like nanoparticles and nanotubes. However, it can include only a few comprehensive experimental and theoretical efforts, stepwise evaluating the rationalization of the synthesis, and elucidation of the stability, mechanical, electronic and adhesive properties of these nanostructures. We believe that this thematic issue can be helpful, not only for an advanced researcher to grasp the latest developments in this field, but also to permit a beginner to gain a deeper insight into the field of inorganic fullerene-like nanoparticles and nanotubes