Twist of hypothetical silicon nanotubes

Kang, Jeong Won; Byun, Ki Ryang; Hwang, Ho Jung

doi:10.1088/0965-0393/12/1/001

Cited by 21 publications

(10 citation statements)

References 54 publications

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“…These one-dimensional materials often exhibit unusual physical and chemical properties with potential applications in catalysts, pharmaceuticals, and nanoelectronics, etc. Many noncarbon nanotubes have also been theoretically predicted or experimentally observed. − Unlike carbon nanotubes, the analogous silicon nanotubes, based on rolled-up graphene-like sheets, are yet to be made, though several theoretical investigations have appeared. − …”

Section: Introductionmentioning

confidence: 99%

Investigation of Possible Structures of Silicon Nanotubes via Density-Functional Tight-Binding Molecular Dynamics Simulations and ab Initio Calculations

Zhang

Lee

et al. 2005

J. Phys. Chem. B

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We show, computationally, that single-walled silicon nanotubes (SiNTs) can adopt a number of distorted tubular structures, representing respective local energy minima, depending on the theory used and the initial models adopted. In particular, "gearlike" structures containing alternating sp(3)-like and sp(2)-like silicon local configurations have been found to be the dominant structural form for SiNTs via density-functional tight-binding molecular dynamics simulations (followed by geometrical optimization using Hartree-Fock or density function theory) at moderate temperatures (below 100 K). The gearlike structures of SiNTs deviate considerably from, and are energetically more stable than, the smooth-walled tubes (the silicon analogues of single-walled carbon nanotubes). They are, however, energetically less favorable than the "string-bean-like" SiNT structures previously derived from semiempirical molecular orbital calculations. The energetics and the structures of gearlike SiNTs are shown to depend primarily on the diameter of the tube, irrespective of the type (zigzag, armchair, or chiral). In contrast, the energy gap is very sensitive to both the diameter and the type of the nanotube.

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Section: Introductionmentioning

confidence: 99%

Investigation of Possible Structures of Silicon Nanotubes via Density-Functional Tight-Binding Molecular Dynamics Simulations and ab Initio Calculations

Zhang

Lee

et al. 2005

J. Phys. Chem. B

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“…In this work, the SD method was applied to the atomic positions, and the next atomic position vector (r i ) was obtained by a small displacement of the existing atomic position vector (r i ) along a chosen direction under the condition, r i − r i / E i = 0 001. 33 Each SWCNT is firstly subject to a free relaxation for enough long SD-steps to reach an unstrained equilibrium state under zero axial strain. Our simulations of SWCNTs under axial strains have been performed as follows:…”

Section: Simulation Methodsmentioning

confidence: 99%

Axial Force Change Due to Axial-Strain-Induced Torsional Rotation of Single-Walled Carbon Nanotubes

Kang¹,

Kim²,

In³

et al. 2010

Jnl of Comp & Theo Nano

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We investigated the torsional deformations of single-walled carbon-nanotubes under axial strains via an atomistic simulation method. The simulation cases with fixed edges were compared to those with relaxed edge in order to investigate the effect due to the axial-strain-induced torsion response. The strain energy and the axial force changes due to the axial-strain-induced torsion response were greatly influenced on the chirality of chiral single-walled carbon-nanotubes but were negligible for achiral single-walled carbon-nanotubes. The axial-force differences due to the axial-strain-induced torsion response for the chiral single-walled carbon-nanotubes increased with increasing axial strain.

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“…We used both the steepest descent (SD) and the MD methods. The MD simulation methods were the same as what we have used in our previous works [26][27][28][29][30]. The velocity Verlet algorithm and a Gunsteren-Berendsen thermostat were used in the MD code to control temperature and neighbour lists to improve computing performance.…”

Section: Atomistic Capacitance Modelmentioning

confidence: 99%

Carbon-nanotube-based nanoelectromechanical switch

et al. 2005

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A nanoelectromechanical model based on atomistic simulations including charge transfer was investigated. Classical molecular dynamics method combined with continuum electric models could be applied to a carbon-nanotube nanoelectromechanical memory device that could be characterized by carbon-nanotube bending performance by atomistic capacitive and interatomic forces. The capacitance of the carbon atom was changed with the height of the carbon atom. We performed MD simulations for a suspended (5,5) carbon-nanotube-bridge with the length of 11.567 nm (L CNT ) and the depth of the trench of 0.9 ~ 1.5 nm (H). After the carbon-nanotube collided on the gold surface, the carbon-nanotube-bridge oscillated on the gold surface with amplitude of ~1 Å, and the amplitude gradually decreased. When H ≤ 1.3 nm, the carbon-nanotube-bridge continually contacted with the gold surface after the first collision. When H ≥ 1.4 nm, the carbon-nanotube-bridge stably contacted with the gold surface after several rebounds. As H increased, the threshold voltage linearly increased. As the applied bias increased, the transition time exponentially decreased at each trench depth. When H / L CNT was below 0.13, the carbon-nanotube nanoelectromechanical memories were permanent nonvolatile memory devices, whereas the carbon-nanotube nanoelectromechanical memories were volatile memory or switching devices when H / L CNT was above 0.14. The turn-on voltages and tunneling resistances obtained from our simulations are compatible to those obtained from previous experimental and theoretical results.

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Twist of hypothetical silicon nanotubes

Cited by 21 publications

References 54 publications

Investigation of Possible Structures of Silicon Nanotubes via Density-Functional Tight-Binding Molecular Dynamics Simulations and ab Initio Calculations

Investigation of Possible Structures of Silicon Nanotubes via Density-Functional Tight-Binding Molecular Dynamics Simulations and ab Initio Calculations

Axial Force Change Due to Axial-Strain-Induced Torsional Rotation of Single-Walled Carbon Nanotubes

Carbon-nanotube-based nanoelectromechanical switch

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