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Journal articles on the topic 'ZIGZAG TYPE NANOTUBE'

Author: Grafiati

Published: 11 September 2023

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1

Дадашян, Л. Х., Р. Р. Трофимов, Н. Н. Конобеева та М. Б. Белоненко. "Предельно короткие импульсы в оптически анизотропной среде, содержащей углеродные нанотрубки с металлической проводимостью". Оптика и спектроскопия 130, № 12 (2022): 1861. http://dx.doi.org/10.21883/os.2022.12.54092.49-22.

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In this work, we study the interaction of extremely short pulses with a nonlinear anisotropic optical medium with carbon nanotubes (armchair and zigzag type) with metallic conductivity. The dependence of the pulse shape, width, and intensity on the nanotube chirality indices is analyzed. The most appropriate type of carbon nanotubes is substantiated for providing localized propagation of an electromagnetic field in a medium with anisotropic properties.

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Dadashyan L.H., Trofimov R.R., Konobeeva N.N., and Belonenko M.B. "Extremely short pulses in an anisotropic optical medium containing carbon nanotubes with metal conduction." Optics and Spectroscopy 130, no. 12 (2022): 1587. http://dx.doi.org/10.21883/eos.2022.12.55246.49-22.

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In this work, we study the interaction of extremely short pulses with a nonlinear anisotropic optical medium with carbon nanotubes (armchair and zigzag type) with metallic conductivity. The dependence of the pulse shape, width, and intensity on the nanotube chirality indices is analyzed. The most appropriate type of carbon nanotubes is substantiated for providing localized propagation of an electromagnetic field in a medium with anisotropic properties. Keywords: optical anisotropy, extremely short pulse, carbon nanotubes, metallic conduc.

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3

Malysheva, Lyuba. "Effects of chirality in the electron transmission through step-like potential in zigzag, armchair, and (2m,m) carbon nanotubes." Low Temperature Physics 48, no. 11 (2022): 907–13. http://dx.doi.org/10.1063/10.0014581.

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We report the one-electron spectrum and eigenstates of infinite achiral and chiral (2 m, m) carbon nanotubes found by using the analytic solution to the Schrödinger equation for the tight-binding Huckel-type Hamiltonian. With the help of matching the wave functions on the interfaces between the regions, where electrons have different site energies, we find and compare the transmission coefficients for zigzag, armchair and chiral nanotubes subjected to the action of an applied step-like potential. The correspondence between the nanotube band structure and the energy dependence of the transmissi

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4

Tomilin O. B., Rodionova E. V., Rodin E.A., Poklonski N. A., Anikeyev I. I., and Ratkevich S. V. "Dependence of the energy of emission molecular orbitals in short open carbon nanotubes on the electric field." Physics of the Solid State 64, no. 3 (2022): 347. http://dx.doi.org/10.21883/pss.2022.03.53191.201.

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On the examples of short open carbon nanotubes of armchair type (n,n), for n=3, 4, and zigzag (n,0), for n=5, 6, 7, the influence of the magnitude and direction of the external constant electric field vector on their field emission properties was studied. It is shown that the deviation of the field vector from the nanotube axis leads to an increase in the field strength to generate electron field emission. Emission orbitals in carbon nanotubes (n,n) found as a result of a new type of conjugation of p-electrons in cylindrical conjugated systems are more sensitive to a change in the direction of

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5

Ghorbanpour Arani, A., M. Mosayyebi, F. Kolahdouzan, R. Kolahchi, and M. Jamali. "Refined zigzag theory for vibration analysis of viscoelastic functionally graded carbon nanotube reinforced composite microplates integrated with piezoelectric layers." Proceedings of the Institution of Mechanical Engineers, Part G: Journal of Aerospace Engineering 231, no. 13 (2016): 2464–78. http://dx.doi.org/10.1177/0954410016667150.

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Damped free vibration of carbon nanotube reinforced composite microplate bounded with piezoelectric sensor and actuator layers are investigated in this study. For the mathematical modeling of sandwich structure, the refined zigzag theory is applied. In addition, to present a realistic model, the material properties of system are supposed as viscoelastic based on Kelvin–Voigt model. Distributions of single-walled carbon nanotubes along the thickness direction of the viscoelastic carbon nanotube reinforced composite microplate are considered as four types of functionally graded distribution patt

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6

Okuyama, Rin, Wataru Izumida, and Mikio Eto. "Topology in single-wall carbon nanotube of zigzag and armchair type." Journal of Physics: Conference Series 969 (March 2018): 012137. http://dx.doi.org/10.1088/1742-6596/969/1/012137.

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7

Kusunoki, Michiko, Toshiyuki Suzuki, and Chizuru Honjo. "Selective Growth of Zigzag-type Carbon Nanotube by Surface Decomposition of SiC." Materia Japan 42, no. 12 (2003): 900. http://dx.doi.org/10.2320/materia.42.900.

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8

Zhou, Xin, Haifang Cai, Chunwei Hu, Jiao Shi, Zongli Li, and Kun Cai. "Analogous Diamondene Nanotube Structure Prediction Based on Molecular Dynamics and First-Principle Calculations." Nanomaterials 10, no. 5 (2020): 846. http://dx.doi.org/10.3390/nano10050846.

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A concentric twin tube (CTT) can be built by placing a carbon nanotube (CNT) in another identical CNT. Different from diamondene nanotubes, a stable CTT has no inter-shell covalent bond. As a prestressed double-walled nanotube, CTT has a lower structural stability at a finite temperature. According to the molecular dynamics and first-principle calculations, (a) CTTs have three types of relaxed configurations. In a type III CTT, the inner tube buckles to produce a V-shaped cross-section, and the outer tube may be convex or concave. (b) The minimal radii of relaxed zigzag and armchair CTTs with

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9

Zhao, Yipeng, Huamin Hu, and Gang Ouyang. "Optimizing the photovoltaic effect in one-dimensional single-wall carbon nanotube @ MoS₂ van der Waals heteronanotubes." Journal of Applied Physics 132, no. 23 (2022): 234304. http://dx.doi.org/10.1063/5.0124128.

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One-dimensional single-wall carbon nanotube (1D-SWCNT)@MoS2 van der Waals (vdW) heteronanotubes (HNTs) have inherited extensive attention due to their fascinating properties and increasing mature methods. However, the curvature and chirality dependence of photovoltaic properties in such kind of 1D systems remain unclear. In our work, we explore the electronic and photoelectric properties of 1D-SWCNT@MoS2 vdW HNTs based on the atomic-bond-relaxation approach and the modified detailed balance principle by quantization of band offset and carrier transport behaviors. We find that the optimized pow

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10

Sekiguchi, Ryuta, Kei Takahashi, Jun Kawakami, et al. "Preparation of a Cyclic Polyphenylene Array for a Zigzag-Type Carbon Nanotube Segment." Journal of Organic Chemistry 80, no. 10 (2015): 5092–110. http://dx.doi.org/10.1021/acs.joc.5b00485.

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11

Glukhova O. E., Slepchenkov M. M., and Kolesnichenko P. A. "Tunneling current between structural elements of thin graphene/nanotube films." Physics of the Solid State 64, no. 14 (2022): 2450. http://dx.doi.org/10.21883/pss.2022.14.54349.180.

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Based on the constructed atomistic models of graphene/nanotube films with different numbers of nanotubes in supercells, we carried out in silico studies of the regularities of the nonuniform density distribution, which determine the presence of an island structure in such films. As a result of quantum molecular dynamics modeling, it is found that thin tubes of subnanometer diameter are enveloped in graphene sheets, which makes them energetically stable and stable. We also studied tunneling contacts between individual film fragments that are not covalently bound, in particular, between graphene

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12

Slepchenkov, Michael M., Pavel V. Barkov, and Olga E. Glukhova. "Electronic and Electrical Properties of Island-Type Hybrid Structures Based on Bi-Layer Graphene and Chiral Nanotubes: Predictive Analysis by Quantum Simulation Methods." Coatings 13, no. 5 (2023): 966. http://dx.doi.org/10.3390/coatings13050966.

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Hybrid structures based on graphene and carbon nanotubes (CNTs) are one of the most relevant modern nanomaterials for applications in various fields, including electronics. The variety of topological architectures of graphene/CNT hybrids requires a preliminary study of their physical properties by in silico methods. This paper is devoted to the study of the electronic and electrical properties of graphene/CNT hybrid 2D structures with an island topology using the self-consistent charge density functional-based tight-binding (SCC-DFTB) formalism and the Landauer–Buttiker formalism. The island-t

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13

Niikuni, Hiroaki. "Spectra of Periodic Schrödinger Operators on the Degenerate Zigzag Nanotube with δ Type Vertex Conditions". Integral Equations and Operator Theory 79, № 4 (2014): 477–505. http://dx.doi.org/10.1007/s00020-014-2162-9.

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14

Yengejeh, Sadegh Imani, Andreas Öchsner, Seyedeh Alieh Kazemi, and Maksym Rybachuk. "Numerical Analysis of the Structural Stability of Ideal (Defect-Free) and Structurally and Morphologically Degenerated Homogeneous, Linearly- and Angle-Adjoined Nanotubes and Cylindrical Fullerenes Under Axial Loading Using Finite Element Method." International Journal of Applied Mechanics 10, no. 09 (2018): 1850100. http://dx.doi.org/10.1142/s1758825118501004.

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We report on the structural stability of ideal (defect-free) and structurally and morphologically degenerate carbon nanotubes and nanotube junction systems under axial loading based on the finite element method. We estimated the values for critical buckling load for uncapped and capped single-walled carbon nanotubes (SWCNTs) and linear and angle-adjoined SWCNT heterojunctions in ideal and structurally degenerate systems containing single-, double-, triple-, pinhole- and pentagon–heptagon (i.e., 5–7) structural defects and also containing a substitutional nitrogen (N) atom inclusion under compr

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15

Khavryuchenko, Oleksiy V., Gilles H. Peslherbe, and Frank Hagelberg. "Spin Filter Circuit Design Based on a Finite Single-Walled Carbon Nanotube of the Zigzag Type." Journal of Physical Chemistry C 119, no. 7 (2015): 3740–45. http://dx.doi.org/10.1021/jp5095799.

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16

Глухова, О. Е., М. М. Слепченков та П. А. Колесниченко. "Туннельный ток между структурными элементами тонких графен/нанотрубных пленок". Физика твердого тела 63, № 12 (2021): 2198. http://dx.doi.org/10.21883/ftt.2021.12.51684.180.

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Based on the constructed atomistic models of graphene/nanotube films with different numbers of nanotubes in supercells, we carried out in silico studies of the regularities of the nonuniform density distribution, which determine the presence of an island structure in such films. As a result of quantum molecular dynamics modeling, it is found that thin tubes of subnanometer diameter are enveloped in graphene sheets, which makes them energetically stable and stable. We also studied tunneling contacts between individual film fragments that are not covalently bound, in particular, between graphene

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17

Mohammadi, Mohsen Doust, and Hewa Y. Abdullah. "DFT Study for Adsorbing of Bromine Monochloride onto BNNT (5,5), BNNT (7,0), BC₂NNT (5,5), and BC₂NNT (7,0)." Journal of Computational Biophysics and Chemistry 20, no. 08 (2021): 765–83. http://dx.doi.org/10.1142/s2737416521500472.

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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, [Formula: see text]B97XD, and M062X, have been used. One of the most suitable basis functionals for the systems studied in this

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18

Elmahdy, Atef, Hayam Taha, Mohamed Kamel, and Menna Tarek. "Mechanical bending effects on hydrogen storage of Ni decorated (8, 0) boron nitride nanotube : DFT study." JOURNAL OF ADVANCES IN PHYSICS 16, no. 1 (2019): 299–325. http://dx.doi.org/10.24297/jap.v16i1.8389.

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The influence of mechanical bending to tuning the hydrogen storage of Ni-functionalized of zigzag type of boron nitride nanotubes (BNNTs) has been investigated using density functional theory (DFT) with reference to the ultimate targets of the US Department of Energy (DOE). Single Ni atoms prefer to bind strongly at the axial bridge site of BN nanotube, and each Ni atom bound on BNNT may adsorb up to five, H2 molecules, with average adsorption energies per hydrogen molecule of )-1.622,-0.527 eV( for the undeformed B40N40-? = 0 , ) -1.62 , 0-0.308 eV( for the deformed B40N40-? = 15, ) -1.589, -

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19

Wu, Jianbao, Liyuan Jiang, Xiaoyi Li, and Zhixiang Yin. "C2O Nanotubes with Negative Strain Energies and Improvements of Thermoelectric Properties via N-Doping Predicted from First-Principle Calculations." Crystals 13, no. 7 (2023): 1097. http://dx.doi.org/10.3390/cryst13071097.

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In this study, the geometric structure, strain energy, and electronic properties of armchair C2O nanotubes (A_C2ONTs(n,n)) and zigzag C2O nanotubes (Z_C2ONTs(n,0)) are studied in detail. The results show that these nanotubes behave as special shapes; the section of Z_C2ONTs(n,0) along the axial direction is an n-edge type, and the section tends to be round with an increase in n while the boundary of section along the axial direction for A_C2ONTs(n,n) fluctuates. With an increase in n, the fluctuation disappears gradually, and the section also tends to be round. Compared with C2O nanosheets (g_

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20

Sergeeva, E. S. "Dependence of the Elastic Properties of a Single-Walled Carbon Nanotube on its Chirality." Solid State Phenomena 284 (October 2018): 20–24. http://dx.doi.org/10.4028/www.scientific.net/ssp.284.20.

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Currently, composite materials composed of a matrix and reinforcing components are widely used as a structural material for various engineering devices designed to operate under extreme loads of different types. By modifying a composite with structure-sensitive inclusions, such as a single-wall carbon nanotube, the mechanical properties, especially elastic characteristics, of the resulting material can be significantly improved. The results of investigation of a single-walled carbon nanotubes chirality influence on its elastic properties are presented. Various configurations of nanotubes, such

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21

TSUJI, NAOTO, SHIGEHIRO TAKAJO, and HIDEO AOKI. "LARGE MAGNETIC MOMENTS GENERATED FROM LOOP CURRENTS IN CARBON NANOTUBE ATTACHED TO ELECTRODES — A THEORETICAL PICTURE." International Journal of Modern Physics B 21, no. 08n09 (2007): 1198–206. http://dx.doi.org/10.1142/s021797920704263x.

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Inspired by a recent experiment which has detected a large orbital magnetic moment when electrodes are attached to a carbon nanotube, we study the ballistic transport in metallic carbon nanotubes when a current is injected from electrodes with finite bias voltages with nonequilibrium Green's function method. We reveal, both analytically and numerically, that large loop currents circulating around the tube are induced, which come from a quantum mechanical interference, when the injected electron is resonant with a time-reversed pair of degenerate states inherent in the zigzag and chiral nanotub

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22

Palacios, Jorge A., and Rajamohan Ganesan. "Dynamic response of single-walled carbon nanotubes based on various shell theories." Journal of Reinforced Plastics and Composites 38, no. 9 (2019): 413–25. http://dx.doi.org/10.1177/0731684418824997.

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Carbon nanotubes are used in several engineering applications because of their superior mechanical properties. Scientific works still need to be carried out, especially on their dynamic response. These studies mainly focus on modal analysis, considering zigzag and armchair nanotubes, and sometimes, varying chirality. However, these works do not present any results on the steady-state responses. Therefore, the objective of this paper is to perform different studies, in terms of the stiffness response, modal analysis and steady-state response of single-walled carbon nanotubes by using a 3D finit

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23

Bobenko, Nadezhda, Valeriy Egorushkin, and Alexander Ponomarev. "Hysteresis in Heat Capacity of MWCNTs Caused by Interface Behavior." Nanomaterials 12, no. 18 (2022): 3139. http://dx.doi.org/10.3390/nano12183139.

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The paper is concerned with the study of structural disorder as well as the emergence and causes of heat capacity hysteresis in multiwall carbon nanotubes. The investigation methods are X-ray diffraction analysis, Raman spectroscopy, transmission electron microscopy, and calorimetric tests: thermogravimetric analysis, differential scanning calorimetry, and the thermal relaxation method for heat capacity hysteresis. Multiwall carbon nanotubes are shown to be composed of one or several types of zigzag–armchair domains. The domain structure of nanotube samples is responsible for the generation of

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24

MAJZOOBI, G. H., J. PAYANDEHPEYMAN, and Z. BOLBOLI NOJINI. "AN INVESTIGATION INTO THE TORSIONAL BUCKLING OF CARBON NANOTUBES USING MOLECULAR AND STRUCTURAL MECHANICS." International Journal of Nanoscience 10, no. 04n05 (2011): 989–93. http://dx.doi.org/10.1142/s0219581x11008666.

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In this work, the critical twist angles of two types of CNTs, zigzag and armchair of different lengths are determined using molecular and structural mechanics. The results show that the torsional buckling modes predicted by the two methods are the same. It is also shown that critical twist angle decreases as CNTs length increases. Structural mechanics underpredicts the critical angle for both armchair and zigzag nonotubes. It is also shown that the critical angle for armchair nanotubes is higher than that for zigzag nanotubes.

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25

Boroznin, Sergey, Irina Zaporotskova, Natalia Boroznina, Daria Zvonareva, Pavel Zaporotskov, and Evgeniya An. "Study of Oxygen Interaction with Surface of Boron-Containing Nanotubes." NBI Technologies, no. 4 (December 2021): 25–33. http://dx.doi.org/10.15688/nbit.jvolsu.2021.4.4.

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Studies of semiconductor carbon nanotubes show that they are extremely sensitive to the chemical environment, and the effects of oxygen drastically change their properties. It has been found that narrow-zone semiconductor carbon tubes can be converted into an apparent metal by such action. Since other types of nanotubes, such as boron-carbon nanotubes of the BC3 type and boron-nitride BN nanotubes, are of great interest, it seems important to investigate whether they are capable of absorbing atomic and molecular oxygen. The study was conducted using the MNDO calculation method within molecular

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26

Fülep, Dávid, Ibolya Zsoldos, and István László. "Position Sensitivity Study in Molecular Dynamics Simulations of Self-Organized Development of 3D Nanostructures." Materials Science Forum 885 (February 2017): 216–21. http://dx.doi.org/10.4028/www.scientific.net/msf.885.216.

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The sensitivity of defect free fusion of straight carbon nanotubes from graphene nanoribbons to the position of the nanoribbon edge positions has been investigated. A basic difference between the behavior of armchair and zigzag type nanoribbons was observed. When placing armchair type graphene nanoribbons above each other identical, fitting positions are obtained automatically. Zigzag type graphene nanoribbons, however, must not be placed above each other in identical positions. From the viewpoint of defect-free fusion, according to the MD simulations symmetric on nearly symmetric positions of

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27

Costa Paura, Edson Nunes, Wiliam F. da Cunha, Luiz Fernando Roncaratti, João B. L. Martins, Geraldo M. e Silva, and Ricardo Gargano. "CO2 adsorption on single-walled boron nitride nanotubes containing vacancy defects." RSC Advances 5, no. 35 (2015): 27412–20. http://dx.doi.org/10.1039/c4ra17336h.

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28

Fan, Cheng Wen, Jhih Hua Huang, Chyan Bin Hwu, and Yu Yang Liu. "Mechanical Properties of Single-Walled Carbon Nanotubes - A Finite Element Approach." Advanced Materials Research 33-37 (March 2008): 937–42. http://dx.doi.org/10.4028/www.scientific.net/amr.33-37.937.

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In this paper, the mechanical properties, such as the axial and radial Young’s moduli, shear moduli, buckling loads and natural frequencies, of single-walled carbon nanotubes, are estimated by a finite element approach. Each carbon nanotube is simulated as a frame-like structure and the primary bonds between two nearest-neighboring atoms are treated as isotropic beam members with a uniform circular cross-section. In the modeling work, the BEAM4 element in commercial code ANSYS is selected to simulate the carbon bonds and the atoms are nodes. As to the input parameters of the BEAM4 element, the

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29

Umeno, Yoshitaka, Atsushi Kubo, Chutian Wang, and Hiroyuki Shima. "Diameter-Change-Induced Transition in Buckling Modes of Defective Zigzag Carbon Nanotubes." Nanomaterials 12, no. 15 (2022): 2617. http://dx.doi.org/10.3390/nano12152617.

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In general, the insertion of Stone-Wales (SW) defects into single-walled carbon nanotubes (SWNTs) reduces the buckling resistance of SWNTs under axial compression. The magnitude of reduction is more noticeable in zigzag-type SWNTs than armchair- or chiral-type SWNTs; however, the relation between the magnitude of reduction and aspect ratio of the zigzag SWNTs remains unclear. This study conducted molecular dynamics (MD) simulation to unveil the buckling performance of zigzag SWNTs exhibiting SW defects with various tube diameter. The dependencies of energetically favorable buckling modes and t

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30

Chen, Xuan-Wen, Ke-Shan Chu, Rong-Jing Wei, Zhen-Lin Qiu, Chun Tang, and Yuan-Zhi Tan. "Phenylene segments of zigzag carbon nanotubes synthesized by metal-mediated dimerization." Chemical Science 13, no. 6 (2022): 1636–40. http://dx.doi.org/10.1039/d1sc05459g.

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Two types of macrocycles were synthesized by gold-mediated dimerization, representing the phenylene cutouts of zigzag carbon nanotubes. These macrocycles showed intriguing optical and supramolecular assembly properties.

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Herrera-Carbajal, Alejandro, Ventura Rodríguez-Lugo, Juan Hernández-Ávila, and Ariadna Sánchez-Castillo. "A theoretical study on the electronic, structural and optical properties of armchair, zigzag and chiral silicon–germanium nanotubes." Physical Chemistry Chemical Physics 23, no. 23 (2021): 13075–86. http://dx.doi.org/10.1039/d1cp00519g.

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Infinite size silicon–germanium alloy nanotubes of several types, armchair, zigzag and chiral, are studied by theoretical analysis based on density functional theory as implemented in the SIESTA code.

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Barilka, A. G., and R. M. Balabai. "The Flow Behavior of Organic Liquids Inside Carbon Nanotubes." Фізика і хімія твердого тіла 17, no. 3 (2016): 329–35. http://dx.doi.org/10.15330/pcss.17.3.329-335.

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Within the methods of electron density functional and ab initio pseudopotential, it were obtained the spatial distributions of density of valence and the total energy for migration of water (or methanol) inside carbon nanotubes with clean walls and lined inside with gold atoms. It was found that the mass transfer of methanol through the carbon nanotubes of the zigzag type (15,0) is two orders of magnitude more energy than water.. It was revealed that the mass transfer of water and methanol through carbon nanotubes covered with gold atoms on the inner sides requires an order of magnitude more e

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Du, Jiguang, Xiyuan Sun, and Gang Jiang. "Adsorption of the Ir4 cluster on single-wall carbon nanotubes: the zigzag types are more suitable." RSC Advances 5, no. 74 (2015): 60286–93. http://dx.doi.org/10.1039/c5ra09523a.

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34

Saenko, Nikita S., and Albert M. Ziatdinov. "Multi-Walled Carbon Nanotubes Synthesized by Methane Pyrolysis: Structure and Magnetic Properties." Solid State Phenomena 213 (March 2014): 60–64. http://dx.doi.org/10.4028/www.scientific.net/ssp.213.60.

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The structure and magnetic properties of multi-walled carbon nanotubes produced by catalytic pyrolysis of methane have been investigated by means of mutually complementary physical methods. The average sizes and number of carbon layers forming nanotubes, smearing of the density of states near the Fermi level, degeneracy temperature of gas of extrinsic current carriers, concentrations of localized spins and extrinsic two-dimensional current carriers have been determined. The conclusion has been drawn that ferromagnetic nanoparticles are present in the inner regions of nanotubes, including their

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35

Terauchi, M., M. Tanaka, K. Suzuki, A. Ogino, and K. Kimura. "Production of zigzag-type BN nanotubes and BN cones by thermal annealing." Chemical Physics Letters 324, no. 5-6 (2000): 359–64. http://dx.doi.org/10.1016/s0009-2614(00)00637-0.

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36

Özsoy, O., and N. Sünel. "On the electronic band structure of zigzag-type single-walled carbon nanotubes." Czechoslovak Journal of Physics 54, no. 12 (2004): 1495–501. http://dx.doi.org/10.1007/s10582-004-1206-9.

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Moaied, Mohammed, and Jisang Hong. "Size-Dependent Critical Temperature and Anomalous Optical Dispersion in Ferromagnetic CrI3 Nanotubes." Nanomaterials 9, no. 2 (2019): 153. http://dx.doi.org/10.3390/nano9020153.

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Using first principles calculations, we explored the magnetic and optical properties of chromium(III) iodide (CrI3) nanotubes (NTs) by changing their chirality and diameter. Here, we considered six types of NTs: (5,0), (5,5), (7,0), (10,0), (10,10), and (12,0) NTs. We found that both zigzag and armchair NTs had a ferromagnetic ground with a direct band gap, although the band gap was dependent on the chirality and diameter. Using the Monte Carlo simulation, we found that the Curie temperatures (Tc) exhibited chirality and diameter dependence. In zigzag NTs, the larger the tube diameter, the lar

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Shailesh, Sarvesh Kumar, B. Tiwari, and K. Yadav. "Green Synthesis, Texture, Electron Diffraction, Thermal and Optical Properties of Cobalt Doped Arginine Carbon Nanotubes." Asian Journal of Chemistry 33, no. 5 (2021): 1120–24. http://dx.doi.org/10.14233/ajchem.2021.22684.

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In this work, a simple and viable method of green synthesis of multi-walled cobalt doped arginine carbon nanotubes (CNT’s) by chemical precipitation method using arginine amino acid is reported. The atomic force microscopy confirmed that metal ions present in a branched fashion on the surface of Co-doped arginine CNT’s and the obtained particle with diameter 20 nm well dispersed on the carbon nanotubes. The TEM analysis indicates the interlayer separation between the two adjacent carbon walls is estimated to be about 0.34 nm. The electron diffraction patterns indicate that the tube has nearly

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Zeighampour, Hamid, Yaghoub Tadi Beni, and Yaser Kiani. "Electric Field Effects on Buckling Analysis of Boron–Nitride Nanotubes Using Surface Elasticity Theory." International Journal of Structural Stability and Dynamics 20, no. 12 (2020): 2050137. http://dx.doi.org/10.1142/s0219455420501370.

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In this paper, the axial buckling of boron nitride nanotubes (BNNTs) is investigated by considering the effects of surface and electric field. To achieve this purpose, the surface elasticity theory is exploited and the results are compared with the molecular dynamic simulation in order to validate the accuracy of the applied theory. In the molecular dynamics simulation, the potential between boron and nitride atoms is considered as Tersoff type. The Timoshenko beam theory is adopted to model BNNT. Moreover, two types of zigzag and armchair BNNTs are considered. In this study, the effects of su

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Ghavamian, Ali, and Andreas Öchsner. "Numerical Modeling of the Eigenmodes and Eigenfrequencies of Carbon Nanotubes under the Influence of Defects." Journal of Nano Research 21 (December 2012): 159–64. http://dx.doi.org/10.4028/www.scientific.net/jnanor.21.159.

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Two configurations of perfect single walled carbon nanotubes (armchair and zigzag) were simulated based on the finite element method. Then, three most likely defects (Si-doping, carbon vacancy and perturbation) were introduced to the models to represent defective forms of single walled carbon nanotubes (SWCNTs). Finally, the vibrational properties of perfect and defective carbon nanotubes were evaluated and compared. The results showed that SWCNTs have a natural frequency with a rather high value between 18.69 and 24.01 GHz. In the consideration of the natural frequency of the defective SWCNTs

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Wu, Jianhua, and Frank Hagelberg. "Interaction between Atomic Lanthanide Impurities and Ultrashort Carbon Nanotubes of the Zigzag Type." Journal of Physical Chemistry C 115, no. 11 (2011): 4571–77. http://dx.doi.org/10.1021/jp111927r.

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Sudorgin, S. A., and N. G. Lebedev. "Differential Thermal EMF of Carbon Zigzag-Type Nanotubes in an External Electric Field." Physics of the Solid State 62, no. 10 (2020): 1928–32. http://dx.doi.org/10.1134/s1063783420100327.

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Kusunoki, M., T. Suzuki, C. Honjo, T. Hirayama, and N. Shibata. "Selective synthesis of zigzag-type aligned carbon nanotubes on SiC (000−1) wafers." Chemical Physics Letters 366, no. 5-6 (2002): 458–62. http://dx.doi.org/10.1016/s0009-2614(02)01463-x.

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Lei, Xiaowen, Toshiaki Natsuki, Jinxing Shi, and Qing-Qing Ni. "Analysis of Carbon Nanotubes on the Mechanical Properties at Atomic Scale." Journal of Nanomaterials 2011 (2011): 1–10. http://dx.doi.org/10.1155/2011/805313.

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This paper aims at developing a mathematic model to characterize the mechanical properties of single-walled carbon nanotubes (SWCNTs). The carbon-carbon (C–C) bonds between two adjacent atoms are modeled as Euler beams. According to the relationship of Tersoff-Brenner force theory and potential energy acting on C–C bonds, material constants of beam element are determined at the atomic scale. Based on the elastic deformation energy and mechanical equilibrium of a unit in graphite sheet, simply form ED equations of calculating Young's modulus of armchair and zigzag graphite sheets are derived. F

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García-Toral, Dolores, Raúl Mendoza-Báez, Ernesto Chigo-Anota, et al. "Structural Stability and Electronic Properties of Boron Phosphide Nanotubes: A Density Functional Theory Perspective." Symmetry 14, no. 5 (2022): 964. http://dx.doi.org/10.3390/sym14050964.

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Based on the Density Functional Theory (DFT) calculations, we analyze the structural and electronic properties of boron phosphide nanotubes (BPNTs) as functions of chirality. The DFT calculations are performed using the M06-2X method in conjunction with the 6-31G(d) divided valence basis set. All nanostructures, (n,0) BPNT (n = 5–8, 10, 12, 14) and (n,n) BPNT (n = 3–11), were optimized minimizing the total energy, assuming a non-magnetic nature and a total charge neutrality. Results show that the BPNT diameter size increases linearly with the chiral index “n” for both chiralities. According to

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Umeno, Yoshitaka, Takayuki Kitamura, and Akihiro Kushima. "Theoretical analysis on electronic properties of zigzag-type single-walled carbon nanotubes under radial deformation." Computational Materials Science 30, no. 3-4 (2004): 283–87. http://dx.doi.org/10.1016/j.commatsci.2004.02.018.

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Thamira, Amin D. Thamira, Ali S. Hasan Hasan, Raheem G. Kadhim Kadhim, Watheq G. Bakheet Bakheet, and Hamid I. Abbood Abbood. "Carbon Nanotubes Sensors for Gases Detection in Oil Industry." Journal of Petroleum Research and Studies 8, no. 3 (2021): 25–40. http://dx.doi.org/10.52716/jprs.v8i3.228.

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One of the most important uses of carbon nanotubes (CNTs) as a nanosensor for variouspolluted gases resulting from the burning of petroleum derivatives containing sulfur compoundsor extracted from the gases associated with petroleum, which are isolated by heat.In this investigation, we tested the adhesion of gas molecules connected with oil: we examinedthe adhesion of gas molecules connected with oil: sulfur dioxide (SO2) and hydrogen sulphide(H2S) on the surface of ((5,0) zigzag and length (100 nm)) CNTs using DFT calculations toexplore the high sensitivity to nanosensor for these molecules,

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Wu, Ai Qing, Qing Gong Song, and Li Yang. "First-Principles Study on Al or/and P Doped SiC Nanotubes." Advanced Materials Research 510 (April 2012): 747–52. http://dx.doi.org/10.4028/www.scientific.net/amr.510.747.

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The stability and electronic structures of Al or/and P doped single-walled SiC nanotubes (SWSiCNTs) are investigated by the first-principles theory. It is found that the ones with P atom located at Si site are most energetically favorable both for armchair and zigzag SWSiCNTs, which means that P atom is prone to substitute Si atom. In the same time, we found that the formation energy of Al substituting Si atom is lower than that of Al substituting C atom. The energetic disadvantages of P or Al atom located at C site in SWSiCNTs may be due to the obviously structural distortion in view of that

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Xiang, Yi, and Go Yamamoto. "A Data Mining Approach to Investigate the Carbon Nanotubes Mechanical Properties via High-Throughput Molecular Simulation." Materials Science Forum 1023 (March 2021): 29–36. http://dx.doi.org/10.4028/www.scientific.net/msf.1023.29.

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The relationship of geometrical properties and mechanical properties of carbon nanotubes (CNTs) was investigated by using high-throughput molecular simulation. Geometrical properties such as diameter, number of walls, chirality, and crosslink density were considered. As a key factor in determining the mechanical properties of composites reinforced with CNTs, nominal tensile strength is the focus in this study, which can be calculated by fracture force divided by the full cross-sectional area including the hollow core and the wall thickness. The fracture mode, nominal tensile strength, and nomi

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Salmankhani, Azam, Zohre Karami, Amin Hamed Mashhadzadeh, Mohammad Reza Saeb, Vanessa Fierro, and Alain Celzard. "Mechanical Properties of C3N Nanotubes from Molecular Dynamics Simulation Studies." Nanomaterials 10, no. 5 (2020): 894. http://dx.doi.org/10.3390/nano10050894.

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Although the properties of carbon nanotubes (CNTs) are very well-known and are still extensively studied, a thorough understanding of other carbon-based nanomaterials such as C3N nanotubes (C3NNTs) is still missing. In this article, we used molecular dynamics simulation to investigate the effects of parameters such as chirality, diameter, number of walls, and temperature on the mechanical properties of C3N nanotubes, C3N nanobuds, and C3NNTs with various kinds of defects. We also modeled and tested the corresponding CNTs to validate the results and understand how replacing one C atom of CNT by

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