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Applying density functional theory (DFT), an attempt has been made to investigate the intermolecular interactions between the serine amino acid and pristine boron nitride, Al-doped boron nitride, and carbon boron nitride nanotubes (BNNT, BNAlNT, and BC2NNT, respectively). One of the most suitable basis functionals for the systems studied in this research is 6-311G (d), which has been used in both optimization calculations and calculations related to wave function analyses. The main part of this work is the study of various analyses that reveal the nature of the intermolecular interactions between the two components introduced above. The results of conceptual DFT, natural bond orbital (NBO), non-covalent interactions (NCI), and quantum theory of atoms in molecules (QTAIM) were consistent and favored physical adsorption in all systems. Al-doped nanotube provides more adsorption energy than others. The HOMO–LUMO energy gaps were as follows: BNNT: 6.545, BNAlNT: 8.127, and BC2NNT: 7.027 eV at B3LYP-D3/6-311G (d) model chemistry. The adsorption sensitivity increased when an amino acid molecule interacted with doped BNNT and could be used to design a nanocarrier for serine amino acid. [ABSTRACT FROM AUTHOR]

The study of intermolecular interactions is of great importance. This study attempted to quantitatively examine the interactions between Serine (C3H7NO3) and fullerene nanocages, C60, in vacuum. As the frequent introduction of elements as impurities into the structure of nanomaterials can increase the intensity of intermolecular interactions, nanocages doped with silicon and germanium have also been studied as adsorbents, C59Si and C59Ge. Quantum mechanical studies of such systems are possible in the density functional theory (DFT) framework. For this purpose, various functionals, such as B3LYP-D3, ωB97XD, and M062X, have been used. One of the most suitable basis functionals for the systems studied in this research is 6-311G (d), which has been used in both optimization calculations and calculations related to wave function analyses. The main part of this work is the study of various analyses that reveal the nature of the intermolecular interactions between the two components introduced above. The results of conceptual DFT, natural bond orbital, non-covalent interactions, and quantum theory of atoms in molecules were consistent and in favor of physical adsorption in all systems. Germanium had more adsorption energy than other dopants. The HOMO–LUMO energy gaps were as follows: C60: 5.996, C59Si: 5.309 and C59Ge: 5.188 eV at B3LYP-D3/6–311 G (d) model chemistry. The sensitivity of the adsorption increased when an amino acid molecule interacted with doped C60, and this capability could be used to design nanocarrier to detect Serine amino acid. [ABSTRACT FROM AUTHOR]

The study of intermolecular interactions is of great importance. This study attempted to quantitatively examine the interactions between acrolein (C3H4O) and fullerene nanocages, C60, in vacuum. As the frequent introduction of elements as impurities into the structure of nanomaterials can increase the intensity of intermolecular interactions, nanocages doped with silicon and germanium have also been studied as adsorbents, C59Si and C59Ge. Quantum mechanical studies of such systems are possible in the density functional theory (DFT) framework. The main part of this work is the study of various analyses that reveal the nature of the intermolecular interactions between the two components introduced above. The results of conceptual DFT, natural bond orbital, non-covalent interactions, and quantum theory of atoms in molecules were consistent and in favor of physical adsorption in all systems. Germanium had more adsorption energy than other dopants. The HOMO–LUMO energy gaps were as follows: C60: 5.996, C59Si: 5.309, and C59Ge: 5.188 eV at B3LYP-D3/6-311G (d) model chemistry. The sensitivity of the adsorption increased when a gas molecule interacted with doped C60, and this capability could be used to design nanosensors to detect acrolein gas. [ABSTRACT FROM AUTHOR]

The study of intermolecular interactions is of great importance. This study attempted to quantitatively examine the interactions between cysteine (C3H7NO2S) amino acid molecule with pristine boron nitride, Al-doped boron nitride and carbon boron nitride nanotubes (BNNT, BNAlNT, BC2NNT, respectively) in vacuum. Quantum mechanical studies of such systems are possible in the density functional theory (DFT) framework. For this purpose, various functionals, such as B3LYP-D3, ωB97XD and M062X, have been used. One of the most suitable basis functionals for the systems studied in this research is 6-311G(d), which has been used in both optimization calculations and calculations related to wavefunction analyses. The main part of this work is the study of various analyses that reveal the nature of the intermolecular interactions between the two components introduced above. The results of conceptual DFT, natural bond orbital, non-covalent interactions and quantum theory of atoms in molecules were consistent and in favour of physical adsorption in all systems. Al-doped nanotube provides more adsorption energy than others. The highest occupied molecular orbital and lowest unoccupied molecular orbital energy gaps were as follows: BNNT: 6.545, BNAlNT: 8.127 and BC2NNT: 7.027 eV at B3LYP-D3/6-311G(d) model chemistry. The sensitivity of the adsorption increased when an amino acid molecule interacted with doped BNNT, and could be used to design a nanocarrier for cysteine amino acid. [ABSTRACT FROM AUTHOR]

The study of intermolecular interactions is of great importance. This study attempted to quantitatively examine the interactions between bromine monochloride (BrCl) with pristine boron nitride nanotube (BNNT) armchair (5,5) and zigzag (7,0) as well as armchair (5,5) BC2NNT and zigzag (7,0) BC2NNT in vacuum. Quantum mechanical studies of such systems are possible in the density functional theory (DFT) framework. For this purpose, various functionals, such as B3LYP-D3, ω B97XD, and M062X, have been used. One of the most suitable basis functionals for the systems studied in this research is 6-311G (d), which has been used in both optimization calculations and calculations related to wave function analyses. The main part of this work is the study of various analyses that reveal the nature of the intermolecular interactions between the two components introduced above. The results of conceptual DFT, natural bond orbital, non-covalent interactions, and quantum theory of atoms in molecules (QTAIM) were consistent and in favor of physical adsorption in all systems. Gallium had more adsorption energy than other dopants. The HOMO–LUMO energy gaps were as follows: BNNT (5,5): 10.296, BNNT (7,0): 9.015, BC2NNT (5,5): 7.022, and BC2NNT (7,0): 5.979 eV at B3LYP-D3/6-311G (d) model chemistry. The strongest interaction is related to the BC2NNT (7,0)/BrCl cluster: − 0. 4 8 8 eV. The results of QTAIM and NCI analysis identified the intermolecular interactions of the type of strong van der Waals interaction for these nanotubes. The sensitivity of the adsorption increased when a gas molecule interacted with carbon-doped BNNT, and the change in the frontier orbital gap could be used to design nanosensors to detect BrCl gas. The interactions between BrCl with BNNT) armchair (5,5) and zigzag (7,0) as well as armchair (5,5) BC2NNT and zigzag (7,0) BC2NNT were studied. The sensitivity of the adsorption increased when the gas molecule interacted with carbon doped BNNT. The results of conceptual DFT, NBO, NCI, and QTAIM analyses were consistent and in favor of physical adsorption in all systems. [ABSTRACT FROM AUTHOR]

The article focuses on detecting the 1-chloro-1,2,2,2-tetrafluoroethane gas molecule on the outer surface of pristine single-walled boron nitride nanotube and its aluminium- and gallium-doped structures. Topics include the periodic boundary condition density functional theory level of study using both HSE06 and B3LYP-D3 functionals together with a 6-311G(d) basis set has been used, and M06-2X functionals with a 6-311G(d) basis set were also employed to consider the single point energies.

The feasibility of detecting a Chlorofluoromethane (CFM) gas molecule on the outer surface of a pristine single‐walled boron nitride nanotube as well as Al‐, Ga‐, P‐, and As‐doped structures. A periodic boundary condition (PBC), within a density functional theory (DFT) method, using the Perdew, Burke, and Ernzerhof exchange‐correlation (PBE0) functional, together with a 6‐311G(d) basis set was used. Subsequently, the B3LYP, CAM−B3LYP, ωB97XD, and M06‐2X functionals were also employed to consider the single point energies. Natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) were implemented by using the PBE0/6‐311G(d). To explore the nature of the intermolecular interactions, density of state (DOS), Wiberg bond index (WBI), natural charge, natural electron configuration, donor–acceptor natural bond orbital interactions, the second‐order perturbation energies tests, and noncovalent interaction (NCI) analysis are performed. The sensitivity of the adsorption will be increased when the gas molecule interacts with decorated nanotubes; therefore, the change of electronic properties can be used to design suitable nanosensors. [ABSTRACT FROM AUTHOR]

[Display omitted] • The interaction of VCM with BNNS, BNAlNS, and BNGaNS are studied. • To study the adsorption processes, the results of an NBO analysis are analyzed. • To unravel the nature of intermolecular interactions a QTAIM analysis is applied. • NCI analysis were performed to consider the non-covalent interactions. Utilizing density functional theory, an investigation was conducted to scrutinize the nature of interactions between the vinyl chloride and the pristine, Al-, and Ga-doped boron nitride nanosheets. A range of functionals, namely B3LYP-D3, PBE0, ωB97XD, and M06-2X, were meticulously selected for all structural configurations. Each functional was harmoniously coupled with the 6-311G(d) basis functions. In-depth analysis of the electronic sructure was accomplished through a comprehensive examination of the total density of state. Furthermore, the examination encompassed the application of quantum theory of atoms in molecules, natural bond orbitals, and non-covalent interaction approaches to elucidate the underlying nature of the gas-nanosheet interactions. Remarkably, the insertion of dopant atoms into the nanosheets resulted in a striking alteration of the location of the HOMO-LUMO energy gap. Among all the adsorbents, Ga-doped system emerged as the preeminent material, exhibiting superior potential for deployment in the creation of sensors or gas removal apparatuses. [ABSTRACT FROM AUTHOR]

Graphical abstract Highlights • The adsorption of CH 3 Br on to the CNT, SiCNT, BNNT and AlNNT are studied. • To study the adsorption processes, the results of an NBO analysis are analyzed. • To unravel the nature of intermolecular interactions a QTAIM analysis is applied. Abstract The adsorption of bromomethane (CH 3 Br) onto the outer surface of the pristine armchair (5,5) single-walled aluminum nitride nanotube (AlNNT), boron nitride nanotube (BNNT), carbon nanotube (CNT), and silicon carbide nanotube (SiCNT) were investigated using density functional theory (DFT). The geometry optimization was performed by using the PBEPBE/6-31G(d) level of theory through 1D periodic boundary conditions (in which, each unit cell containing 40 atoms). Moreover, NBO and QTAIM analyses were also performed by using the same level of theory but using the complete nanotubes (each nanotube consists of 200 atoms). For further investigation, single point energy calculations were applied to each system using the CAM-B3LYP/DEF2-TZVP level of theory. The obtained adsorption energies indicate that among all of the aforementioned nanotubes, AlNNT exhibits the strongest affinity for the adsorption of the CH 3 Br molecule with the most negative adsorption energy. Based on the NBO and QTAIM results, it can be inferred that CH 3 Br tends to be chemisorbed onto the AlN and SiC nanotubes, whereas, in the case of CNT and BNNT, the adsorption is through weak van der Waals interactions and a physisorption process. Therefore, the results of this work may be useful in designing new types of nanosensor devices. [ABSTRACT FROM AUTHOR]

Abstract: 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. [ABSTRACT FROM AUTHOR]

[Display omitted] • The interaction of H 2 SiCl 2 with BNNS, BNAlNS, and BNGaNS are studied. • To study the adsorption processes, the results of an NBO analysis are analyzed. • To unravel the nature of intermolecular interactions a QTAIM analysis is applied. • NCI analysis were performed to consider the non-covalent interactions. The utilization of 2D materials and nanostructured composites as potential sensors and adsorbent surface for various molecular processes has increased tremendously with the upsurge in the use of sensors for various applications. In this work, the utilization of boron nitride nanosheet (BNNS) and its aluminium and gallium (BNAlNS and BNGaNS) doped derivatives as sensors for dichlorosilane (C 3 H 7 NO 3) have been studied computationally by employing the B3LYP-D3 model with the 6-311G(d) basis set as well as the PBE0, ωB97XD, and M06-2X functionals. The adsorption and sensing potential of these nanosheets was tested against the highly toxic and flammable dichlorosilane (C 3 H 7 NO 3) gas molecule. Adsorption interactions of the gas with the nanosheets was computed and reported. To understand the type of intermolecular interactions occurring during the adsorption process, quantum theory of atoms in molecules (QTAIM) and natural bond orbital analysis (NBO) for the estimation of bond order was computed and reported. The reactivity and sensing attributes of the studied nanosheets were further appraised by the conceptual density functional theory (CDFT) and HOMO-LUMO energy gap. The computed energy gap shows a decreasing trend upon adsorption of DCS gas, the obtained values for the nanostructures were as follows: BNNS: 5.729, BNAlNS: 5.739, and BNGaNS: 5.742 eV. The results of the adsorption interaction divulged that the gallium doped nanosheet (BNGaNS) exhibited higher adsorption properties and sensitivity towards DCS gas when compared with other studied derivatives. [ABSTRACT FROM AUTHOR]

The density functional techniques (DFT) were put into practice to study the nature of the intermolecular interactions 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 functionals 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 interactions 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 interaction of VCM with BNNT, BNAlNT, and BNGaNT are studied. • To study the adsorption processes, the results of an NBO analysis are analyzed. • To unravel the nature of intermolecular interactions a QTAIM analysis is applied. • NCI analysis were performed to consider the non-covalent interactions. [ABSTRACT FROM AUTHOR]

• The adsorption of CBrClF 2 on to the BNNT, BNAlNT, BNGaNT, BNPNT, and BNAsNT are studied. • To investigare the adsorption processes, the results of an NBO and QTAIM analyses are analyzed. • To find out the nature of intermolecular interactions aRDG diagrams are depicted. 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 (CBrClF 2) 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 CBrClF 2 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. [ABSTRACT FROM AUTHOR]

Nowadays, nanostructures such as nanotubes and nanosheets are widely used in industry, especially the medical industry, for drug delivery, prevention and treatment. In the present investigation, the feasibility of detecting the amantadine gas molecule onto the outer surface of pristine single layer boron nitride nanosheet, as well as its aluminum (Al)-, gallium (Ga)-, phosphorus (P)-, and arsenic (As)-doped structures, was carefully evaluated. For achieving this goal, a periodic boundary condition density functional theory level of study using the HSEH1PBE functional together with a 6-311G (d) basis set has been used. Subsequently, the B3LYP-D3, wB97XD, and M062X functionals with a 6-311G (d) basis set were also employed to consider the single point energies. Subsequently, the B3LYP-D3 (BJ)/6-31G (d) method was also used to consider the contribution of scattering interactions to energy analyzes, natural bond orbital and quantum theory of atoms in molecules and the results were compatible with the electronic properties. In this regard, the total density of states, the Wiberg bond index, natural charge, natural electron configuration, donor–acceptor natural bond orbital interactions, and the second-order perturbation energies are performed to explore the nature of the intermolecular interactions. All of the calculations and analyses denote that by adsorbing of the amantadine molecule onto the surface of pristine boron nitride nanosheet, the adsorption is of the type of physical adsorption and van der Waals interactions. Among the doped nanotubes, gallium-doped nanotube has a very high adsorption energy compared to other elements, and is expected to be chemically adsorbed in this case and appears to be a suitable drug delivery option. [ABSTRACT FROM AUTHOR]

The impact of Si 3 N 4 and SiC additives incorporation in the microstructure and sintering behavior of TiB 2 -based composites were studied. Three ceramic composites including TiB 2 –Si 3 N 4 , TiB 2 –SiC, and TiB 2 –SiC–Si 3 N 4 were manufactured by spark plasma sintering (SPS) at 1950 °C for 8 min under 35 MPa. The acquired ceramics were analyzed by X-ray diffractometry and scanning electron microscopy. In addition, the sintering thermodynamic was investigated using the HSC Chemistry package. X-ray diffraction patterns of the prepared ceramics revealed the in-situ formation of graphite and boron nitride in the final composites initiated from SiC and Si 3 N 4 , respectively. The thermodynamic assessments proved the role of liquid phase sintering on the sinterability enhancement of all composite samples. Field emission scanning electron microscopy and energy-dispersive X-ray spectroscopy verified the in-situ formation of both BN and graphite components in the sample containing SiC and Si 3 N 4 additives. Finally, the fractographical investigations clarified the transgranular breakage as the main fracture mode in the TiB 2 -based ceramics. [ABSTRACT FROM AUTHOR]

The adsorption of CH 3 F, CH 3 Cl and CH 3 Br halomethanes on pristine boron nitride (BNNS), aluminum-doped boron nitride (BN(Al)NS) and Gallium-doped boron nitride (BN(Ga)NS) nanosheets were investigated by two-dimensional periodic boundary condition density functional theory methods. All nanosheets were geometrically optimized at B3LYP/6-311 + G (d) level, and single point energy calculation at M06-2X, ω B97X-D3 and CAM-B3LYP/6-311 + G(d) levels of theory were also performed. NBO and QTAIM analyses were also performed, and values of the Wiberg bond index (WBI), partial natural charges and donor-acceptor interactions were further analyzed. The obtained adsorption energy values (E ads) indicate that the tendency of nanosheets to adsorb CH 3 F and CH 3 Br to their surfaces are in the order of BN(Ga)NS > BN(Al)NS > BNNS. However, for CH 3 Cl, which adsorb with a significant lower E ads compared to the other halomethanes, this trend is as follows: BN(Al)NS > BN(Ga)NS > BNNS. Moreover, it was found that, the affinity of halomethanes to adsorb onto the surface of nanosheets is in the order of CH 3 Br > CH 3 F ≫ CH 3 Cl. Generally, it seems that BN(Al)NS and BN(Ga)NS are promising candidates in designing a new type of solid state halomethane gas sensors. Image 1 • The adsorption of CH 3 F, CH 3 Cl, and CH 3 Br onto the BN, Al/Ga-doped nanosheets. • Long-range corrected DFT study is also carried out. • NBO and QTAIM analyses are also performed. • The doping remarkably improves the sensor property of the BNNS. [ABSTRACT FROM AUTHOR]