“…When the dislocation is close to N 2 , the radius of the BPNT reaches its maximum. Hence, the radius of the BPNT from the same ribbon has a wider range than that by a rectangular BP ribbon 30 , i.e., we don’t need to prepare a BP ribbon with perfect length. Figure 10 Sequential snapshots of a BP ribbon with N 1 = 34 and S = 0.5 during winding on CNT (32, 32).…”
Section: Resultsmentioning
confidence: 99%
“…In general, higher drop of the value of potential energy means more stable of the configuration of the system. Especially, when the opposite sides of the parallelogram BP ribbon meet together and new P-P bonds are generated between the two sides (e.g., the green and the yellow sides), the potential energy of the system has sharp decreasing ( item), because each new P-P bond leads to ~0.66 eV of drop 30 .…”
Section: Models and Methodologymentioning
confidence: 99%
“…For example, Cai et al . 30 used a carbon nanotube 31 , 32 to trigger the self-assembly of a rectangular BP ribbon. Their work reported a BPNT can only be obtained on some restricted conditions.…”
A nanotube from single-layer black phosphorus (BP) has never been discovered in experiments. The present study proposed a method for the fabrication of a BP nanotube (BPNT) from a parallelogram nanoribbon self-assembled on a carbon nanotube (CNT). The nanoribbon has a pair of opposite sides along the third principal direction. According to the numerical simulation via molecular dynamics approach, we discover that a wider BP nanoribbon can form into a series of chiral nanotube by self-assembly upon CNTs with different radii. The radius of a BPNT from the same ribbon has a wide range, and depends on both geometry of the ribbon and the CNT. One can obtain a BPNT with the specified radius by placing the ribbon nearby a given CNT. The method provides a clue for potential fabrication of BPNTs.
“…When the dislocation is close to N 2 , the radius of the BPNT reaches its maximum. Hence, the radius of the BPNT from the same ribbon has a wider range than that by a rectangular BP ribbon 30 , i.e., we don’t need to prepare a BP ribbon with perfect length. Figure 10 Sequential snapshots of a BP ribbon with N 1 = 34 and S = 0.5 during winding on CNT (32, 32).…”
Section: Resultsmentioning
confidence: 99%
“…In general, higher drop of the value of potential energy means more stable of the configuration of the system. Especially, when the opposite sides of the parallelogram BP ribbon meet together and new P-P bonds are generated between the two sides (e.g., the green and the yellow sides), the potential energy of the system has sharp decreasing ( item), because each new P-P bond leads to ~0.66 eV of drop 30 .…”
Section: Models and Methodologymentioning
confidence: 99%
“…For example, Cai et al . 30 used a carbon nanotube 31 , 32 to trigger the self-assembly of a rectangular BP ribbon. Their work reported a BPNT can only be obtained on some restricted conditions.…”
A nanotube from single-layer black phosphorus (BP) has never been discovered in experiments. The present study proposed a method for the fabrication of a BP nanotube (BPNT) from a parallelogram nanoribbon self-assembled on a carbon nanotube (CNT). The nanoribbon has a pair of opposite sides along the third principal direction. According to the numerical simulation via molecular dynamics approach, we discover that a wider BP nanoribbon can form into a series of chiral nanotube by self-assembly upon CNTs with different radii. The radius of a BPNT from the same ribbon has a wide range, and depends on both geometry of the ribbon and the CNT. One can obtain a BPNT with the specified radius by placing the ribbon nearby a given CNT. The method provides a clue for potential fabrication of BPNTs.
“…For a nanosystem that is placed in an NVT ensemble, random thermal vibration is intrinsic for atoms. Hence, temperature plays a critical role in the dynamic response and output signal of the system [34,[42][43][44]. In general, a higher temperature means drastic thermal vibrations and more friction between adjacent walls of the MWCNTs.…”
It was discovered that large-amplitude axial oscillation can occur on a rotor with an internally hydrogenated deformable part (HDP) in a rotation–translation nanoconverter. The dynamic outputs of the system were investigated using molecular dynamics simulations. When an input rotational frequency (100 GHz > ω > 20 GHz) was applied at one end of the rotor, the HDP deformed under the centrifugal and van der Waals forces, which simultaneously led to the axial translation of the other end of the rotor. Except at too high an input rotational frequency (e.g., >100 GHz), which led to eccentric rotation and even collapse of the system, the present system could generate a periodic axial oscillation with an amplitude above 0.5 nm at a temperature below 50 K. In other ranges of temperature and amplitude, the oscillation dampened quickly due to the drastic thermal vibrations of the atoms. Furthermore, the effects of the hydrogenation scheme and the length of HDP on the equilibrium position, amplitude, and frequency of oscillation were investigated. The conclusions can be applied to the design of an ideal nano-oscillator based on the present rotation–translation converter model.
“…The second is that a SLBP is able to curve at a large rotational angle along its armchair direction [28][29] . The third is that the interaction among non-bonding phosphorus atoms is much stronger than that between phosphorus and carbon atoms 32 , which means that the new BP nanotube on CNT can be removed from the CNT without damage 33 . Besides, the BP nanotube can move into a CNT with a larger radius for the protection from water or air [30][31][34][35] .…”
Nanotube synthetizing from black phosphorous (BP) is still challenging in laboratory. Fabricating a BP nanotube by self-assembling of a BP nanoribbon seems promising. To estimate the feasibility of such fabrication method, this study performs numerical experiments of self-assembling a jammed BP ribbon on a fixed carbon nanotube using molecular dynamics simulation. The study is based on following two facts: phosphorus-phosphorus (P-P) bond is weaker than the bond of carbon-carbon (C-C), and van der Waals interaction among non-bonding phosphorus atoms is stronger than that between phosphorus atoms and carbon atoms. The results show that when a longer BP ribbon is jammed by a shorter BP ribbon, the self-assembling result depends on the relative positions of CNT and the two BP ribbons. Only when the shorter BP ribbon is on the outside of the longer ribbon, the longer BP ribbon can be wound on the CNT to forms an ideal BP nanotube. The finding is helpful for practical applications of BP nanotubes in nanodevices.
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