AlN Nanotubes Research Articles

First-principles study of aromatic amino acid encapsulation in single-walled BN and AlN nanotubes

Aromatic molecules exhibit strong non-covalent interactions with nanotubes, influencing their encapsulation properties. This study uses DFT calculations to explore the encapsulation of aromatic amino acids within zigzag (ZZ), chiral (R/S), and armchair (AC) single-walled aluminum nitride nanotubes (AlNNTs) and boron nitride nanotubes (BNNTs). The results reveal that zigzag AlNNTs exhibit the highest encapsulation affinity compared to other chiralities, while chiral BNNTs show enhanced encapsulation. Encapsulation energy decreases with increasing nanotube radius, indicating reduced affinity. Overall, the studied BNNTs demonstrate stronger encapsulation energy compared to AlNNTs. The bandgap energy of the encapsulated structures varies significantly with nanotube diameter and chirality. The physisorption process plays a major role in encapsulation, affecting the geometric and electronic properties of the nanotubes and enhancing the stability and efficacy of the encapsulated amino acids. These findings highlight the potential of these nanostructures for advanced applications, including targeted drug delivery and molecular sensing.

The adsorption of CO and CO2 gases on (6,4) and (7,7) AlN nanotubes for enhanced sensor applications: A DFT approach

We perform total energy and electronic structure calculations to analyse the adsorption of Carbon dioxide and Carbon monoxide molecules on Si-doped single-walled aluminium nitride nanotubes (AlNNTs) of (7,7) and (6,4) chirality using local density approximation (LDA) in the framework of density functional theory (DFT). The results reveal that doped Si-(7,7) AlNNT system show highest sensing potential of approximately 80% of gas adsorption for both CO2 and CO. However, Si-(6,4) indicates a recovery time of 1.68 sec, and 6-fold better compared with Si-(7,7). We find that pristine (6,4) adsorbs both gases with longer recovery times, making it unsuitable as gases sensor and suggest that strong bonding exist between them making it difficult to dissociate. These findings demonstrate potential application of Si-doped aluminium nitride nanotubes as highly effective sensor for detecting CO2 and CO greenhouse gases and paving the way for the development of advance sensing technologies at the nanoscale.

Nanosheets adsorption and antiviral activity of Favipiravir drug against envelope proteins of yellow fever virus: DFT and molecular docking simulation study

Our previous research investigated the delivery of Favipiravir (FAV) drug through the encapsulation of FAV into 1D nanomaterials (NMs), AlN, BN, and carbon nanotubes, now we evaluated the possibility of using 2D NMs carbon nanosheets (GPNS), boron nitride nanosheets (BNNS), and aluminum nitride nanosheets (AlNNS) as drug delivery systems. The adsorption of FAV drug in its two tautomeric forms over the surfaces of these NSs is conducted. The adsorption energies are in the range of − 0.681 to − 2.469 eV. FAV binds to BNNS and GPNS through stacking interactions, while it chemisorbs to AlNNS. NCI and QTAIM analyses confirmed the dominance of vdW interactions. The recovery times over NSs were shorter than those inside NTs, and they indicated that NSs are better for drug release while NTs bind better and have larger adsorption energies. MD simulations revealed that FAV showed a good level of resistance to yellow fever virus (YFV) infections.

Computational quantum mechanical investigation of the functionalized AlN nanotube as the smart carriers for levodopa drug delivery: a DFT analysis

Computational quantum mechanical investigation of the functionalized AlN nanotube as the smart carriers for levodopa drug delivery: a DFT analysis

A computational study on the mercaptopurine drug interaction with aluminum nitride nanostructures: analyzed by Marcus theory of electron-transfer

We analyzed the mercaptopurine adsorption on AlN nanostructures consisting of zero-dimensional nanoclusters, one-dimensional nanotubes, and two-dimensional nanosheets using calculations based on density functional theory (DFT). The adsorption energy, energy band gap, fluctuations in the energy band gap, charge transfers, and types of interactions that take place after mercaptopurine is adsorbed on the AlN nanostructures have all been calculated using DFT. The results show MP adsorption energies on AlN nanoparticles are −4.22, −5.95, and −8.70 eV. In this situation, MP molecules have been drawn to the surface due to the higher adsorption energies available on the AlN nanosheet (a process known as chemisorption). The Atoms in Molecules inquiry was conducted to learn more about and better comprehend the binding properties of the investigated AlN nanostructures utilizing mercaptopurine. Our findings indicate the mercaptopurine/AlN nanosheet bonding’s electrostatic properties. Additionally, the electrical conductivity of the AlN nanostructures increases whenever mercaptopurine is adsorbed on them. This shows that the AlN nanoparticles might function as chemical sensors and offer an electrical signal in mercaptopurine. The following is the order of sensitivity: AlN nanosheet > AlN nanotube > AlN nanocluster. The outcomes indicate that the nanosheet has the most potential for mercaptopurine detection among the AlN nanostructures. Communicated by Ramaswamy H. Sarma

Tuning structural and electronic properties of single wall AlN nanotubes

The electronic and structural characteristics of the armchair and zigzag single-walled AlN nanotubes (SWAlNNTs) have been considered by using density functional theory (DFT). The effects of tube diameter on the Al–N bond length, the buckling separation, tube lengths, valence band maximum (VBM), conduction band minimum (CBM), Fermi energy, strain energy, and bandgap have been studied. The strain energy calculation revealed that higher-diameter nanotubes are more stable than those with smaller diameters consequently at the same chirality armchair AlNNTs are more stable than zigzag types. It revealed a correlation between the bandgap and buckling: the smaller the bandgap, the higher the buckling, and the buckling separation increases by decreasing tube diameter. The 2p-orbitals of Al and N atoms have the most contribution to CBM and VBM, respectively. All zigzag and armchair AlNNTs are semiconductors having direct and indirect bandgap, respectively. It is also found that for both zigzag and armchair AlNNTs, with increasing nanotube diameter, the bandgap increased. The conclusions of this study can definitely be useful in future experimental works on optoelectronic devices.

Density functional study of the single-walled Haeckelite AlN nanotubes in square-octagon structure

Density functional study of the single-walled Haeckelite AlN nanotubes in square-octagon structure

Correction: Thiophosgene Detection by Ag-Decorated AlN Nanotube: A Mechanical Quantum Survey

Correction: Thiophosgene Detection by Ag-Decorated AlN Nanotube: A Mechanical Quantum Survey

Thiophosgene Detection by Ag-Decorated AlN Nanotube: A Mechanical Quantum Survey

Thiophosgene Detection by Ag-Decorated AlN Nanotube: A Mechanical Quantum Survey

Molecular Modeling of Cu-, Ag-, and Au-Decorated Aluminum Nitride Nanotubes for Hydrogen Storage Application

The stabilities, electronic properties, and reactivities of hydrogen interactions with Cu-, Ag-, and Au-decorated aluminum nanotubes (AlNNT), H2-AlNNT, H2-Ag@AlNNT, H2-Au@AlNN T, and H2-Cu@AlNNT, for efficient hydrogen storage were investigated using density functional theory (DFT) computations at the ωB97XD/def2svp level of theory. The electron shared by H2-Ag@AlNNT, H2-Au@AlNNT, and H2-Cu@AlNNT, as well as the chemical bond created with the adsorbed hydrogen molecule, indicate chemisorption from the electron localization function (ELF) analysis, which is compatible with the adsorption energies obtained. H2-Cu@AlNNT exhibited molecular physisorption with an average hydrogen adsorption energy (Eads) of −0.027 eV, whereas H2-AlNNT, H2-Ag@AlNNT, and H2-Au@AlNNT exhibited chemisorption behavior. The molecular adsorption energies for H2-Ag@AlNNT and H2-Au@AlNNT were, respectively, −0.136 and −0.081 eV. Thus, in comparison to the other H2-adsorbed systems under investigation, the highest obtained adsorption energies were observed for these two decorated nanotube systems, respectively. H2-Ag@AlNNT and H2-Au@AlNNT are, therefore, better when compared to the other studied materials in terms of storage and adsorption of hydrogen molecules. Additionally, the negative value of Eads shows that the stated hydrogen molecule’s adsorption is thermodynamically efficient. Also, in comparison with the Department of Energy (DOE) standard, the calculated wt % values for the studied systems were found to be 6.0 and 5.8 wt % for the AlNNT and metal-decorated systems, respectively. This is quite lower than the recommended standard; however, adsorption of more hydrogen molecules and surface engineering could improve the obtained wt %. The desorption temperature was also found to be within the required range for storage materials, according to DOE. Ab initio molecular dynamics simulation also confirms surface stability. Correspondingly, the NCI analysis reveals that the nature of the connection is linked to van der Waals forces and that the hydrogen molecule interacts well with the adsorbent surfaces. These phenomenal results enshrined probably the noble metal-decorated AlN nanotube materials as efficient reservoir materials for hydrogen storage.

A computational study on the potential application of metal-doped AlN nanotubes for chloroform detection

M06-2X, B97D, and B3LYP were exploited as density functionals for scrutinizing the impact of Ga-, Ag-, and Pt-decoration upon the capability of an aluminum nitride nano-tube (AlN-NT) in the detection of the chloroform (CHCl3). The interaction of the pristine AlN-NT with CHCl3 was a physisorption, and the sensing response (SR) of the AlN-NT was roughly 4.9. The energy of adsorption of CHCl3 changed from −6.0 to −22.9, −23.6, and −24.2 kcal/mol following the decoration of Ga, Ag, and Pt in the AlN-NT, respectively. Additionally, the related SR increased significantly to 16.6, 36.6, and 77.8. This indicated that the sensitivity of the AlN-NT decorated with atoms increased by increasing the atomic number of these atoms. Hence, Pt-decoration boosted the sensitivity of the AlN-NT to CHCl3 more in contrast with Ga- and Ag-decoration. There was a negligible decrease in the SR of the Ga-, Ag- and Pt-decorated AlN-NT in the H2O solvent.

The Cd-decorated AlN nanotube as a potential chemical sensor for chloropicrin: DFT studies

The density functional theory computations were performed in order to investigate the impact of Cd-decoration upon the capability of an AlN nanotube (AlN-NT) in in detecting chloropicrin (CP). The interaction between the pure AlN-NT and CP was weak, with a sensing response (SR) of around 6.9. After the Cd atom was decorated onto the surface of AlN-NT, an increase was observed in the adsorption energy of CP from −6.0 to –22.4 kcal/mol. Following the Cd-decoration, a substantial rise was also observed in the SR to 82.5. The recovery time (RT) when CP was desorbed from the surface of Cd@AlN-NT at 298 K was 21.0 s. This suggested the possibility of using Cd@AlN-NT as a suitable CP sensor with high sensitiveness and a short RT. It was demonstrated that the Cd@AlN-NT was capable of selectively detecting CP among HCN, toluene, acetone, ethanol, and formaldehyde vapors.

Electronic structures and stability of double-walled armchair and zigzag AlN nanotubes

Aluminum-Nitride nanotubes (AlNNTs) are more proper than carbon nanotubes (CNTs) for special applications in Nano electronic and optoelectronic devices. In this work, the stability and electronic properties of double-walled Aluminum-Nitride nanotubes (DWAlNNTs) based on density functional theory (DFT) have investigated. The calculation have performed on the armchair (5,5)@(n,n) and (6,6)@(n,n) DWAlNNTs with (n = 8 to16) and the zigzag (6,0)@(n,0) and (5,0)@(n,0) with (n = 11 to 19). The stability calculation of DWAlNNTs shows that the armchair and the zigzag DWAlNNTs with difference chirality of 7, (n,n)@(n + 7,n + 7) and 12, (n,0)@(n + 12,0) and inter-wall distance of 6 Å are the most stable structures. Moreover, it is revealed that the value of the bandgap increases by increasing inter-wall distances and the bandgap of DWAlNNTs is smaller than that of their single-walled nanotubes. Our results show that the band gap and the stability of AlNNTs are modified by changing the diameter, which is widely application in optoelectronic devices.

Selective detection of sulfur trioxide in the presence of environmental gases by AlN nanotube

The adsorption of N2, O2, H2O, and SO3 gases was explored onto an AlN nanotube (AlNNT) by means of density functional theory computations. When N2 and O2, and H2O approached the AlNNT, the electronic characteristics of the AlNNT did not change dramatically. As SO3 approached the AlNNT, its adsorption released 21.8 kcal/mol of energy. As the electronic analysis demonstrated, there was an approximately −30.3% reduction in the HOMO–LUMO gap of the nano-tube (from 4.09 to 2.85 eV) after SO3 adsorption and there was a dramatic increase in electrical conductivity. Therefore, the AlNNT was capable of generating electrical noise as the SO3 molecules approached, showing that the AlNNT can be used as a promising sensor. It was found that this nanotube could selectively detect SO3 gas among the above-mentioned molecules. The recovery time (RT) for the AlNNT was 7.7 s for SO3 desorption, demonstrating a short RT.

Unraveling the effect of Ti doping on the sensing properties of AlN nanotubes toward acrylonitrile gas

The adsorption of acrylonitrile (AC) is explored onto a pure and a Ti-doped AlN nanotube (AlNNT) through density functional theory computations. An adsorption energy of (Ead) −6.8 kcal/mol is predicted when AC comes nearer the pure AlNNT, which shows that the adsorption is weak. Also, there is no considerable change in the electronic properties of the pure AlNNT. Doping the AlNNT with titanium (Ti) improves its performance, making it more reactive and sensitive to AC. Our calculations of standard Gibbs free energy of formation indicate that replacing an Al atom in the structure of the AlNNT with a Ti atom is more favorable than an N atom. Doping a Ti atom into the surface of the AlNNT changes Ead of AC from −6.8 to −22.2 kcal/mol. The sensing response significantly rises to 94.7 after Ti-doping, which shows that there is an increase in the electrical conductivity of the AlNNT. Finally, we show that the Ti-doped AlNNT can selectively detect AC in the presence of HCN, formaldehyde, ethanol, toluene, and acetone. The recovery time for the desorption of AC from the surface of the Ti-doped AlNNT is computed to be 15.0 s, which has a short recovery time.

A theoretical survey on the chlorine dioxide (ClO2) and its decomposed species detection by the AlN nanotube in presence of environmental gases

A theoretical survey on the chlorine dioxide (ClO2) and its decomposed species detection by the AlN nanotube in presence of environmental gases

A DFT study on AlN nanotubes and nanosheets as anodes for Mg-ion batteries

The potential applications of ((n, 0), n = 4–8) zigzag AlN nanotubes (zAlNNTs), ((n, n), n = 4–6) armchair AlN nanotubes (aAlNNTs) and AlN nanosheets in Mg-ion batteries (MIBs) have been investigated by density functional theory calculations. Through the calculations of the adsorption energy, diffusion energy, diffusion coefficient, and theoretical voltage, we find that with the increasing diameter of the AlN nanotube (AlNNT), the adsorption energy for Mg shows a decreasing trend, while the adsorption energy for Mg2+ shows a contrary trend. Eventually this will cause the voltage to rise with the increasing diameter of the AlNNT. In addition, the diffusion energy barrier tends to decrease and diffusion coefficient becomes larger as the diameter of the AlNNT increases. The smallest diffusion energy barrier is only 0.054 eV and the corresponding maximum diffusion coefficient is 1.51 × 10−3 cm2/s. Therefore, large-diameter AlNNTs are suitable candidates for the anode materials of MIBs.

Dopamine Drug Adsorption on the Aluminum Nitride Single-Wall Nanotube: Ab initio Study

The main challenge war focused on the detection of dopamine drug using a type of AlN nanotube sensor through density functional theory (DFT) calculations. The interaction behavior of dopamine (DA) and aluminum nitride single-wall nanotube (AlNNT) was investigated by using DFT calculation. For the most stable complex, the energy of adsorption of DA on the aluminum nitride single-wall nanotube’s surface was − 17.31 kcal/mol. DA adsorbs through an electrostatic mechanism on the AlNNT. The electrical conductivity of the nanotube has improved significantly by around 28.78 percent through the DA molecules’ absorption on the surface of nanotube. This increase can be used as a signal to detect a drug. Therefore, after DA drug adsorption, the AlNNT work function is reduced from 4.56 to 3.25 eV. Thus, the AlNNT can be both the electronic and work function-type sensor for DA detection. Compared with the gas phase, AlNNT-DA has more stability in aqueous media according to polarizable continuum model (PCM). Eventually, our results also uncovered that, in the presence of environmental contaminants, the AlNNT can selectively recognize the DA molecule.

Preparation of single crystalline AlN thin films on ZnO nanostructures by atomic layer deposition at low temperature

The growth of hetero-epitaxial ZnO-AlN core–shell nanowires (NWs) and single crystalline AlN films on non-polar ZnO substrate at temperature of 380 °C by atomic layer deposition (ALD) was investigated. Structural characterization shows that the AlN shells have excellent single-crystal properties. The epitaxial relationship of [0002]ZnO//[0002]AlN, and [10−10]ZnO//[10−10]AlN between ZnO core and AlN shell has been obtained. The ZnO NW templates were subsequently removed by annealing treatment in forming gas, resulting in ordered arrays of AlN single-crystal nanotubes. The impact factors on the epitaxial growth of AlN films are thoroughly investigated. It turned out that the growth parameters including lattice mismatch between substrate and AlN, growth temperature, and the polarity of ZnO substrate play important roles on the growth of single-crystal AlN films by ALD. Finally, non-polar AlN films with single-crystalline structure have been successfully grown on m-plane ZnO (10−10) single-crystal substrates. The as-grown hollow AlN nanotubes arrays and non-polar AlN films with single-crystalline structures are suggested to be highly promising for applications in nanoscale devices. Our research has developed a potential method to obtain other inorganic nanostructures and films with single-crystalline structure at fairly low temperature.

RETRACTED ARTICLE: A novel biosensor for gabapentin drug detection based on the Pd-decorated aluminum nitride nanotube

Density functional theory calculations were performed to inspect the potential application of pristine AlN nanotube (AlNNT) as well as Pd-decorated AlNNT (Pd@AlNNT) in recognition of gabapentin (GB) drug. The sensing response of AlNNT to the GB drug is very small (~ 5.2 at 298 K) attributed to the small adsorption energy (AE) of −0.16 eV. Molecular orbital energy decomposition method (EDA) showed that the contributions of electrostatic attraction, Pauli repulsion, orbital relations, and dispersion forces in the AE are about −0.21, 0.19, −0.11, and −0.09 eV, respectively. A Pd atom preferentially adsorbed over an Al–N bond of the AlNNT, releasing the energy of 2.93 eV. We found that the GB strongly adsorbed on the Pd@AlNNT with AE of −1.29 eV and the sensing response increased to 524.6 by the Pd decoration. Based on the results, the main stabilization contribution to the AE of GB on the Pd@AlNNT comes from the electrostatic attraction based on the EDA analysis. The recovery time was achieved to be 1.8 s for the GB desorption from the Pd@AlNNT surface. Finally, we concluded that the Pd@AlNNT can transform the presence of GB molecules into electrical signal, and it may potentially be applied as an electronic sensor for GB drug detection.