Beryllium Oxide Nanotube Research Articles

Prospective utilization of boron nitride and beryllium oxide nanotubes for Na, Li, and K-ion batteries: a DFT-based analysis.

In the present work, we investigated the adsorption mechanism of natural sodium (Na), potassium (K), and lithium (Li) atoms and their respective ion on two nanostructures: boron-nitride nanotubes (BNNTs) and beryllium-oxide nanotubes (BeONTs). The main goal of this research is to calculate the gain voltage for Na, K, and Li ionic batteries. Density function theory (DFT) calculations indicated that the adsorption energy between Na + is higher than that of the other cations, and this is particularly clear in the BeONT. Furthermore, gain voltage calculations showed that BNNTs generate a higher potential than BeONTs, with the most significant difference observed in BNNT/Na + . This research provides theoretical insights into the potential uses of these nanostructures as anodes in Na, K, and Li-ion batteries. Density function theory used to compute the ground state properties for BeONT and BNNT with and without selected atoms and their ions (Li, K, and Na). B3LYP used for exchange correlation between electrons and ions, and 6-31G* basis set used for all atoms and ions. Gauss Sum 2.2 software used for estimate the density of state (DOS) for all structure under investigation.

A molecular modeling on the potential application of beryllium oxide nanotube for delivery of hydroxyurea anticancer drug.

Within this work, we scrutinized the use of BeO nanotube (BeONT) as a nanocarrier for the anticancer drug hydroxyurea (HU) through density functional theory (DFT) calculations. We utilized the functional ꞷB97XD and the basis set 6-31G**. Based on a detailed surface analysis, HU was adsorbed on the surface of the nanotube through 4 different orientations. Also, no vibrational spectra exhibited imaginary frequencies, showing the minimum energy of the relaxed structures. The maximum adsorption energy and the minimum adsorption energy are in strong physical adsorption. The BeONT exhibited p-type semiconducting characteristics in all orientations since it received electronic charge from HU. The results demonstrate the possibility of using the BeONT as a promising carrier for HU drugs.

Mechanical properties of multi-walled beryllium-oxide nanotubes: a molecular dynamics simulation study.

Molecular dynamic (MD) simulation was employed to take the molecular fingerprint of mechanical properties of beryllium-oxide nanotubes (BeONTs). In this regard, the effect of the radius, the number of walls (single-, double-, and triple-walled), and the interlayer distance, as well as the temperature on the Young's modulus, failure stress, and failure strain, are visualized and discussed. It was unveiled that larger single-walled BeONTs have lower Young's modulus in zigzag and armchair direction, and the highest Young's modulus was obtained for the (8,0) zigzag and (4,4) armchair SWBeONTs as of 645.71 GPa and 624.81 GPa, respectively. Unlike Young's modulus, however, the failure properties of the armchair structures were higher than those of zigzag ones. Furthermore, similar to SWBEONTs, an increase in the interlayer distance of double-walled BeONTs (DWBeONTs) led to a slight reduction in Young's modulus value, while no meaningful trend was found among failure behavior. For double-walled BeONTs (TWBeONTs), the elastic modulus was obviously higher in both armchair and zigzag directions compared to DWBeONTs.

Reduction and adsorption of hydrogen peroxide in the oxygen and beryllium vacancies of beryllium oxide nanotubes

Reduction and adsorption of hydrogen peroxide in the oxygen and beryllium vacancies of beryllium oxide nanotubes

Hydrogen molecule adsorption on pristine and selected‐elements (periods 2‐4)‐doped armchair (5,5) and zigzag (10,0) beryllium oxide nanotubes as hydrogen storage materials

The electronic properties of armchair (5,5) beryllium oxide nanotube (BeONT), zigzag (10,0) BeONT, and their surfaces doped by the selected elements of periods 2 (B, C, and N), 3 (Mg, Al, Si, P, and S), and 4 (Ca, Ga, Ge, As, and Se), and their hydrogen molecule adsorptions were studied using periodic density functional theory-D method. The C(O)- and Ge(O)-(5,5) BeONTs, C(O)-, Si(O)-, and Ge(O)-(10,0) BeONTs were suggested to be new hydrogen molecule sensing materials based on the electrical resistivity measurement. The C(O)-, Si(O)-, and Ge(O)-doped (5,5) BeONTs, and C(O)- and Si(O)-doped (10,0) BeONTs were suggested to be utilized as hydrogen storage materials.

Interaction of hydrogen sulfide with the pristine and B&N-doped beryllium oxide nanotube: DFT study

ABSTRACT In this study, hydrogen sulfide interaction with pristine, B-, N-, and B&N atom-doped beryllium oxide nanotube (BeONTs) is investigated by the density functional theory (DFT) method. At the first step, we considered different configuration models for the adsorption of H2S on the surface of nanotube and then we selected 12 stable models for this study. The structures of all selected models are optimized and the quantum properties, thermodynamic parameters, natural bond orbitals (NBO), reduced density gradient (RDG), molecular electrostatic potential (MEP), and atom in molecule (AIM) parameters are calculated at the cam–B3LYP level of theory with 6–31G (d) base set. The obtained Eads for the exterior surface of nanotube is exothermic and is in the range –3.15 to –28.34 Kcal mol–1, and that for the interior surface is endothermic and is in the range 19.17 to 27.17 kcal mol–1. The gap energy for pure, B-doped, N-doped, and B&N-doped BeONTs is 10.11, 10.03 (α spin), 10.13 (α spin), and 9.35 eV, respectively. The results of thermodynamic parameters, such as ΔG and ΔH values for the adsorption of H2S, on the surface of B-doped BeONTs are more negative than other models and favorable in thermodynamic approach. The NBO, MEP, NMR, and HOMO–LUMO results confirm that the electron charge transfer occurs from H2S molecule toward BeONTs, as a result the bonding type of H2S … BeONTs is weak ionic.

Mechanical, electronic and stability properties of multi-walled beryllium oxide nanotubes and nanopeapods: a density functional theory study.

Single-, double-, and triple-walled beryllium oxide nanotubes (BeONTs) along with BeO nanopeapods were simulated and geometrically optimized under the density functional theory (DFT) framework to investigate their Young's modulus, electronic properties, and stability. We found better properties in single-walled nanotubes, either their electronic or mechanical properties, than other mentioned nanotubes. Increase in the radius and inter-wall distance made an overall decrease in the Young's modulus of SW and DW BeONTs. The highest obtained modulus of SWBeONTs and DWBeONTS was calculated for structures (14,0) and (8,0)@(14,0) with the magnitudes of 700.12Gpa and 712.24Gpa, respectively. In addition, increasing the wall number from one to two resulted to significant growth in Young's modulus of DWBeONTs while created no significant difference between DWBeONTs and TWBeONTs. Bandgap energy of single-walled nanotubes was higher than those of double- and triple-walled nanotubes, and the bandgap showed consistent soar in both SW and DW BeONTs via increase in the radius and inter-wall distance, respectively. Furthermore, considering nanopeapods with various interlayer distances revealed that the Young's modulus and energy gap behavior of these structures were similar to what we observed in SWBeONTs. However, nanopeapods showed weaker mechanical and semiconducting properties compared with SWBeONTs. Moreover, calculating the formation energies of all under consideration structures revealed a reduction of formation energy via an increase in the dimension of single-walled nanotubes, an increase in the dimension of nanotubes via adding more walls, and an increase in the dimension of peapod structures as well, and the bigger structures are more stable than smaller ones.

Adsorption of Aniline Toxic Gas on a BeO Nanotube

Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward aniline (C6H5 NH2) molecule by using Density Functional Theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of aniline on the pristine nanotubes is about -19.06kcal/mol. However, when nanotube has been doped by P and S atoms, the adsorption energy of aniline molecule was decreased. The calculation showed that when the nanotube is doped by S, The adsorption energy is about -8.61kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. As a conclusion, Beryllium oxide nanotube is a suitable adsorbent for aniline and can be used in different processes of aniline. It seems that nanotube (BeONT) is an appropriate semiconductor after being doped. The doped BeONT in the presence of aniline generates an electrical signal directly and therefore can be potentially used for aniline sensors.

Beryllium oxide (BeO) nanotube provides excellent surface towards adenine adsorption: A dispersion-corrected DFT study in gas and water phases

Zigzag (5, 0) BeO nanotube (BeONT) has been examined in detail towards adsorption properties of adenine nucleobase on its surface via D2-DFT calculation method in the gas and water phases. A detailed surface study reveals that there are four orientations for nucleobase adsorption that none of the vibrational spectrums demonstrated imaginary frequency, recognizing that all of the relaxed structures are at the minimum of energy. The minimum and maximum adsorption energies are both in chemisorption regime with calculated values of −140 (−118 BSSE corrected) and −191 (−168 BSSE corrected) in the gas phase, and −181 and −310 kJ/mol in the water phase, using meta-hybrid functional (ꞷB97XD) and 6-31G** basis set. For all positions, BeONT showed p-type semiconducting property because of receiving electronic charge from adenine molecule. Our findings suggest that BeONT could be used as a possible strong carrier for adenine molecule in practical applications.

Interaction of HCN Molecule with the Pristine and Al, S and Al & S Doped Beryllium Oxide Nanotube: A Computational Study

In this research, the effects of Al&S doped on the HCN interaction with beryllium oxide nanotube (BeONTs) are investigated by using density functional theory at the cam-B3LYP/6-31G (d) level of theory. Inspection of computational results reveals that the adsorption energies of all considered models are in range of −1.39 to −31.84 Kcal/mol and exothermic in view of thermodynamic approach. Due to doping Al and Al&S atoms, the adsorption energy, and the gap energy of BeONTs/HCN complex alter significantly from original values and so the conductivity and activity of nanotube increases significantly from pristine values. The natural bonding orbital (NBO) and molecular electrostic potential (MEP) results demonstrate that the HCN molecule has a donor electron effect. The computational results indicate that doping of Al, S and Al&S increase the sensivity of the BeONTs to detect and adsorb of HCN molecule.

N2O interaction with the pristine and 1Ca- and 2Ca-doped beryllium oxide nanotube: a computational study

In this study, the electrical and structural parameters of pristine and 1Ca- and 2Ca-doped beryllium oxide nanotubes (BeONTs) before and after N2O adsorption are studied using density function theory (DFT). In the first step, we selected 15 models for the adsorption of N2O gas on the exterior and interior surfaces of nanotube and then the considered models are optimized using the B3LYP/6-31G(d, p) level of theory. The results indicate that the adsorption processes in all the models are physisorption and are endothermic. A strong interaction between N2O and 1Ca-, 2Ca-doped BeONTs increases the conductivity of nanotube, which acts a good candidate for make sensor for N2O gas. The ESP analysis shows that the nanotube is relatively electron rich in N2O/BeONTs complex, and the N2O is relatively electron poor. With 1Ca and 2Ca doping, stabilization energy (E 2) and charge density of three oxygen atoms around the dopant decrease and the dipole moment of nanotube increases significantly from original values.

Effects of the HCN adsorption on the structural and electronic parameters of the beryllium oxide nanotube

The adsorption behavior of the HCN on the surface of beryllium oxide nanotube (BeONT) is studied by the density functional theory. Geometrical parameters, electronic properties and adsorption energies have been calculated for the BeONT and fourteen different HCN configurations on the nanotube. According to the obtained results, the process of the HCN molecule adsorption on different sites on the external surface of the nanotube is exothermic and all of the configurations are stable, while the process of HCN molecule adsorption on the internal surface of the BeONT is endothermic. The adsorption energy values indicate that the HCN molecule can be physically adsorbed on the surface of the BeONT. Furthermore, the HOMO–LUMO gap (Eg) of the BeONT decreases upon the HCN adsorption, resulting in the enhancement of the electrical conductivity. The AIM theory has been also utilized to analyze the properties of the bond critical points: their electron densities and their Laplacians. NBO analysis indicates that the HCN molecule can be adsorbed on the surface of the nanotube with a charge transfer from nanotube to HCN molecule. Due to the physisorption, NQR parameters of nanotube are also altered. In order to examine the deformation degree of the nanotube after HCN molecule adsorption, deformation energy is calculated, which indicates that no significant curvature in the geometry of the nanotubes is occurred when HCN adsorbs onto the surface of BeONT.

Ab initio studies of the interaction of formaldehyde with beryllium oxide nanotube

The interaction of a formaldehyde molecule with a BeO nanotube was explored by means of density functional calculations. It was found that formaldehyde prefers to be adsorbed on a Be–O bond of the tube wall with the change of Gibbs free energy of 18.9kcal/mol at 1atm and 298K. This adsorption process significantly shifts the lowest unoccupied molecular orbital of the tube to lower energies, thereby reducing the gap of the tube from 7.04 to 4.19eV. It suggests that BeO nanotube may generate an electrical signal in the presence of formaldehyde molecule because of the conductance change. Also, we investigated the effect of humidity on this sensor.

Structural, electronic and magnetic properties of Fe, Co, Ni monatomic nanochains encapsulated in BeO nanotubes bundle

First-principles calculations have been performed to determine the structural, electronic and magnetic properties of transition metal TM (TM = Fe, Co and Ni) monatomic nanochain encapsulated inside and between (9, 0) beryllium oxide nanotube (BeONT) bundle. The generalized gradient approximation (GGA) was employed to describe the exchange-correlation potential. Our results show that the geometrical structure of the BeONT bundle is significantly changed after encapsulating TM nanochains. All configurations of TM chains @ (9, 0) BeONTs bundle systems have negative formation energy so they are stable and exothermic. Total density of states and partial densities of states analyses show that the spin polarization and the magnetic moment of TM chains @ BeONT systems come mostly from the TM atoms chain. The values of total and partial magnetic moment, spin polarization and Stoner parameter are calculated for all configurations of TM chains @ (9, 0) BeONTs bundle systems.

Effects of the 3d transition metal doping on the structural, electronic, and magnetic properties of BeO nanotubes

First-principles calculations have been performed on the structural, electronic, and magnetic properties of seven 3d transition-metal (TM) impurities (V, Cr, Mn, Fe, Co, Ni, and Cu) doped armchair (5,5) and zigzag (8,0) beryllium oxide nanotubes (BeONTs). The results show that there exists a structural distortion around the 3d TM impurities with respect to the pristine BeONTs. The magnetic moment increases for V- and Cr-doped BeONTs and reaches a maximum for Mn-doped BeONT, and then decreases for Fe-, Co-, Ni-, and Cu-doped BeONTs successively, consistent with the predicted trend of Hund's rule to maximize the magnetic moments of the doped TM ions. However, the values of the magnetic moments are smaller than the predicted values of Hund's rule due to the strong hybridization between the 2p orbitals of the near O and Be ions of BeONTs and the 3d orbitals of the TM ions. Furthermore, the V-, Co-, and Ni-doped (5,5) and (8,0) BeONTs with half-metal ferromagnetism and thus 100% spin polarization character are good candidates for spintronic applications.

Beryllium Oxide Nanotubes and their Connection to the Flat Monolayer

Single-walled zigzag beryllium oxide (BeO) nanotubes are simulated with an ab initio quantum chemical method. The (n,0) family is investigated in the range from n = 8 (32 atoms in the unit cell and tube radius R = 3.4 Å) to 64 (256 atoms in the cell and R = 27.1 Å). The trend toward the hexagonal monolayer (h-BeO) in the limit of large tube radius R is explored for a variety of properties: rolling energy, elastic modulus, piezoelectric constant, vibration frequencies, infrared (IR) intensities, oscillator strengths, and electronic and nuclear contributions to the polarizability tensor. Three sets of IR-active phonon bands are found in the spectrum. The first one lies in the 0–300 cm–1 frequency range and exhibits a very peculiar behavior: the vibration frequencies do tend regularly toward zero when R increases while their IR intensities do not; the nature of these normal modes is unveiled by establishing a connection between them and the elastic and piezoelectric constants of h-BeO. The second (680–730 cm–1) and third (1000–1200 cm–1) sets tend regularly, but with quite different slope, to the optical modes of the h-BeO layer. The vibrational contribution of these modes to the two components (parallel and perpendicular) of the polarizability tensor is also discussed. Simulations are performed using the Crystal program which fully exploits the rich symmetry of this class of one-dimensional periodic systems: 4n symmetry operators for the general (n,0) tube.

Electronic properties of functionalized (5,5) beryllium oxide nanotubes

Using the density functional theory (DFT) we study the structural and electronic properties of functionalized (5,5) chirality single wall beryllium oxide nanotubes (SW-BeONTs), i.e. armchair nanotubes. The nanotube surface and ends are functionalized by the hydroxyl (OH) functional group. Our calculations consider the Hamprecht–Cohen–Tozer–Handy functional in the generalized gradient approximation (HCTH-GGA) to deal with the exchange–correlation energies, and the base function with double polarization (DNP). The geometry optimization of both defects free and with point defects nanotubes is done applying the criterion of minimum energy. Six configurations are considered: The OH oriented toward the Be (on the surface and at the end), toward the O (on the surface and at the end) and placed at the nanotube ends. Simulation results show that the nanotube functionalization takes place at the nanotube ends with the BeO bond displaying hydrogen-like bridge bonds. Moreover the nanotube semiconductor behavior remains unchanged. The polarity is high (it shows a transition from covalent to ionic) favoring solvatation. On the other hand, the work function low value suggests this to be a good candidate for the device fabrication. When the nanotube contains surface point defects the work function is reduced which provides excellent possibilities for the use of this material in the electronic industry.

Structural, electronic and magnetic properties of linear monoatomic chains adsorption on beryllium oxide nanotube: First-principle study

By using first-principle calculations, we have systematically investigated the structural, electronic and magnetic properties of six 3d transition metals (TM=Sc, Ti, V, Cr, Mn and Fe) linear monoatomic chains adsorbed on the (5,5) single-walled beryllium oxide nanotube (BeONT) at five different sites. The results indicate that all TM chains can be spontaneously adsorbed on the outer surface of the BeONT; and the O site is the most stable adsorption site for all TM chains with the highest binding energies, while the adsorption on the Z site is unstable. The dispersion character occurs in energy band curves of stable TM/BeONT systems and brings about the band gap disappearance in comparison with that of pure (5,5) BeONT. Interestingly, the Ti/BeONT and V/BeONT systems at O site show half-metal character; Cr at O site and Fe at O site as well as V at H site have high spin polarization P(EF) and these adsorbed systems are usable in spintronics devices. The TM chain adsorbed BeONT systems exhibit high stability, promising electronic properties and high magnetic moments, which may be useful for a wide variety of next-generation nanoelectronic device components.

A DFT studies of structural and quadrupole coupling constants properties in C-doped BeO nanotubes

In the framework of density functional theory (DFT), we calculated the electronic structures and the quadrupole coupling constants (CQ) in the pristine and carbon doped (C-doped) beryllium oxide nanotubes (BeONTs) for the first time. The pristine and C-doped forms of representative (10, 0) zigzag and (5, 5) armchair models of BeONTs were considered in this study. The structures are allowed to relax by performing all atomic optimization. Formation energies indicate that C-doping of Be atom (CBe form) could be more favorable than C-doping of O atom (CO form) in both zigzag and armchair BeONTs. Gap energies and dipole moments detected the effects of dopant in the (5, 5) armchair models; however, those parameters did not detect any significant changes in the C-doped (10, 0) zigzag BeONT models. The calculated nuclear quadrupole coupling constant for the Be and O nuclei reveal that the pristine models can be divided into layers of nuclei with an equivalent electrostatic environment such that those nuclei at the ends of tubes end up in a strong electrostatic environment when compared to the other nuclei along the length of tubes. Comparison with the available data on the pristine BeONTs reveals the influence of C-doping on the CQ parameters of Be and O atoms in the C-doped structures. For most lattice sites, the degree of influence on the CQ parameters of the zigzag model is larger than that of the armchair model. The calculations were performed based on the B3LYP DFT method and 6-31G ∗ standard basis sets using the Gaussian 09 program package.