“…The result can be interpreted that when the radius is smaller than 17 Å, tube will reduce the strength of the P–P bonds. A similar result is also found for ZnO nanotubes and AlN nanotubes with small radius.…”
We investigate the size dependence of geometric structure and elastic properties of phosphorene nanotubes (PNTs) with armchair and zigzag forms, by using ab initio periodic quantum chemical method combining with the linear combination of atomic orbitals. Nanotubes are constructed by rolling up the non‐planar honeycomb (010) two‐dimensional conventional monolayer. To explain the strength of bonding between P atoms, the bending stiffness and the amount of charge transfer have been calculated. We obtained different values of bending stiffness that for the PNTs rolled up along the two directions, which shows that the bending stiffness is changing with different chiralities. Our calculations also indicate that the distance between inner and outer atoms increases monotonically with increasing radius, while the charge transfer between the P atoms decreases. The Young's modulus and radial Poisson's ratio are insensitive to the tube radius. Furthermore, the zigzag nanotubes have higher values than armchair nanotubes. In addition, we find that both zigzag and armchair PNTs show semiconducting properties with different radius. It is expected that these properties have potential applications in nanometer‐sized devices design.
“…The result can be interpreted that when the radius is smaller than 17 Å, tube will reduce the strength of the P–P bonds. A similar result is also found for ZnO nanotubes and AlN nanotubes with small radius.…”
We investigate the size dependence of geometric structure and elastic properties of phosphorene nanotubes (PNTs) with armchair and zigzag forms, by using ab initio periodic quantum chemical method combining with the linear combination of atomic orbitals. Nanotubes are constructed by rolling up the non‐planar honeycomb (010) two‐dimensional conventional monolayer. To explain the strength of bonding between P atoms, the bending stiffness and the amount of charge transfer have been calculated. We obtained different values of bending stiffness that for the PNTs rolled up along the two directions, which shows that the bending stiffness is changing with different chiralities. Our calculations also indicate that the distance between inner and outer atoms increases monotonically with increasing radius, while the charge transfer between the P atoms decreases. The Young's modulus and radial Poisson's ratio are insensitive to the tube radius. Furthermore, the zigzag nanotubes have higher values than armchair nanotubes. In addition, we find that both zigzag and armchair PNTs show semiconducting properties with different radius. It is expected that these properties have potential applications in nanometer‐sized devices design.
“…Then both of them will approach the value obtained for the blue P sheets when the tube radius larger than 13 Å. Similar to the blue PNTs, the effect of tube stiffing with increasing radius is also found in black PNTs, AlN nanotubes and ZnO nanotubes with small radius 24,39,40 .Figure 5The dependence of Young’s modulus for PNTs on radius.…”
Because of the flexibility band structure, the nanotubes based on the (001) two-dimensional monolayer of
β
-P are expected to be a promising candidate for electronic and optical applications. By density functional theory calculations, it could be investigated the structural stability of single-wall armchair and zigzag blue phosphorus nanotubes. The formation energy, structure parameter, Young’s modulus, radial Poisson’s ratio, band gap and static electronic polarizabilities for the two types of nanotubes are computed and analyzed as functions of the tube radius and axial strain. The properties of armchair and zigzag nanotubes are almost the same, and isotropy is observed for radius up to 13 Å. Furthermore, the band gaps are sensitive to the effects of axial strain.
“…The average Be-O bond length was obtained equal to 1.57Å and 1.58Å for the zigzag and armchair structures respectively which are in good accordance with the results of the earlier studies [33][34][35][36]. Concerning the mechanical properties of single-walled BeO nanotubes, seven zigzag nanotube including structures (8,0), (10,0), (12,0), (14,0), (16,0), (18,0), and (20,0) and ve armchair structures including (4,4), (6,6), (8,8), (10,10), and (12,12) were simulated using MD. To calculate Young's modulus, we put all samples under uniaxial tensile loading and stress-strain curves were plotted accordingly.…”
Section: Results and Discussion A Geometrical Designmentioning
confidence: 99%
“…Ab-initio based density functional theory (DFT) and molecular dynamic (MD) simulation are the most used theoretical techniques in investigating the properties of nanotube structures and the results of these methods have been reported to be close to those of experimental data [8,9]. In this regard, Jun-Hua et al investigated the mechanical properties of AlN nanotubes with both zigzag and armchair chirality's using DFT and found that an increase in the diameter of both types of AlNNTs resulted in higher Young's modulus as well as band gap energy [10]. Cong et al studied the mechanical properties of different Boron-nitride/Aluminum nanocomposite by the employment of MD simulations.…”
Section: Introductionmentioning
confidence: 92%
“…Figure 6 Effect of temperature on (a) young's modulus, (b) failure stress and (c) failure strain of SWBeONT zigzag (18,0) and armchair (10,10) under uniaxial tensile test.…”
Molecular Dynamic (MD) simulation was employed to take the molecular ngerprint 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 interlayer distance, as well as 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 were obtained for the (8,0) zigzag and (4,4) armchair SWBeONTs as of 645.71GPa and 624.81GPa, 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.
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