Investigation of adsorption properties of CS2 on interior and exterior surfaces of single-walled silicon-carbide nanotubes and effect of applied electric field: electronic structure, charge density and NMR studies

RSC Advances ◽  
2015 ◽  
Vol 5 (102) ◽  
pp. 84022-84037 ◽  
Author(s):  
Hamideh Ghiassi ◽  
Heidar Raissi
Keyword(s):  
Silicon Carbide ◽  
Electronic Structure ◽  
Electric Field ◽  
Applied Electric Field ◽  
Lone Pair ◽  
Adsorption Properties ◽  
Nmr Studies ◽  
Silicon Carbide Nanotubes ◽  
Silicon Carbide Nanotube ◽  
Contour Plots

The adsorption behavior of CS2 on silicon-carbide nanotube has been investigated using B3LYP/6-31G*. 3D NBO contour plots illustrating the interaction between lone pair orbitals of S atom of CS2 with σ*Si12–C13 of the nanotube in configuration 2.

Preparation of single-layer coating polyester cotton composites with electric loss of their electromagnetic properties

2021 ◽  
pp. 004051752199981
Author(s):  
Yuanjun Liu ◽  
Yi Wang ◽  
Guang Yin
Keyword(s):  
Silicon Carbide ◽  
Electric Field ◽  
Reflection Loss ◽  
Applied Electric Field ◽  
Single Layer ◽  
Shielding Effectiveness ◽  
Field Frequency ◽  
Graphite Content ◽  
Electric Field Frequency ◽  
Carbide Content

In this paper, single-layer coated polyester–cotton composites were prepared using PU-2540 waterborne polyurethane resin as the adhesive, graphite and silicon carbide as functional particles, and adopting a coating technology on the plain polyester–cotton fabric. First, the single-layer graphite-coated polyester cotton composite was prepared with graphite as the functional particle, and the influence of graphite content on the reflection loss and shielding effectiveness was studied. When the applied electric field frequency is 1610 MHz and the graphite content is 40 wt%, the minimum reflection loss is −26 dB; when the applied electric field frequency is 39.9 MHz and the graphite content is 50 wt%, the maximum shielding effectiveness is 12 dB. Then the single-layer silicon carbide-coated polyester–cotton composite was prepared with silicon carbide as the functional particle, and the influence of silicon carbide content on the reflection loss and shielding effectiveness was studied. With the applied electric field in the range 500∼3000 MHz, the greater the content of silicon carbide, the smaller the reflection loss, the better the wave-absorbing ability, the larger the shielding effectiveness, and the better the shielding performance. Finally, the single-layer graphite/silicon carbide-coated polyester–cotton composites were prepared by doping graphite and silicon carbide in different proportions, and the influence of doping ratio on dielectric properties, reflection loss, and shielding effectiveness was investigated. The real part of the dielectric constant of the material was highest – that is, the polarization ability of the material was best when there were only graphite particles in the doping medium and the silicon carbide content was 0. The imaginary part of the dielectric constant and the tangent of loss angle of the material were the highest – that is, the loss and attenuation ability of the material were best – when the doping ratio of graphite to silicon carbide is 4:1. With the applied electric field in the range 500∼3000 MHz, and with increasing graphite content, the reflection loss of the material became smaller, showing an enhanced wave-absorbing property, and the shielding effectiveness of the material increased, showing an enhanced shielding performance.

The electronic structure of a quantum well under an applied electric field

1996 ◽  
Vol 20 (2) ◽  
pp. 163-172 ◽  
Author(s):  
H. Sari ◽  
Y. Ergün ◽  
İ. Sökmen ◽  
M. Tomak
Keyword(s):  
Electronic Structure ◽  
Electric Field ◽  
Quantum Well ◽  
Applied Electric Field

Electronic Transport Properties of Single-Walled Zigzag Silicon Carbide Nanotubes with Antisite Defects

2011 ◽  
Vol 403-408 ◽  
pp. 1130-1134
Author(s):  
Jiu Xu Song ◽  
Hong Xia Liu
Keyword(s):  
Silicon Carbide ◽  
Transport Properties ◽  
Electronic Transport ◽  
Density Functional ◽  
Exponential Relationship ◽  
Functional Theory ◽  
Electronic Transport Properties ◽  
Silicon Carbide Nanotubes ◽  
Silicon Carbide Nanotube ◽  
Antisite Defects

The electronic transport properties are the basis for investigations on silicon carbide nanotube (SiCNT), which are suitable to develop novel nanometer electronic devices. The electronic transport properties of Single-Walled (8, 0) SiCNTs with antisite defects are investigated with the method combined Non-Equilibrium Green’s function with density functional theory. Results show that the similarity on electronic transport properties of the nanotube with different defects is high. Under a bias value greater than 1.0 V, a nearly exponential relationship between the bias and the current is achieved, which originates from more orbital participating in its transport properties caused by the increase of the bias.

Room-temperature metal-free ferromagnetism, stability, and spin transport properties in topologically fluorinated silicon carbide nanotubes

RSC Advances ◽  
2016 ◽  
Vol 6 (46) ◽  
pp. 39595-39604 ◽  
Author(s):  
Ping Lou
Keyword(s):  
Silicon Carbide ◽  
First Principles ◽  
Density Functional ◽  
Function Method ◽  
Room Temperature ◽  
Spin Transport ◽  
Md Simulations ◽  
Functional Theory ◽  
Silicon Carbide Nanotubes ◽  
Silicon Carbide Nanotube

A new topologically fluorinated armchair single-walled silicon carbide nanotube has been predicted via first principles density functional theory (DFT) and nonequilibrium Green's function method, as well as ab initio molecular dynamic (MD) simulations.

scholarly journals Investigation on influence of antisite defects on electronic structure and optical properties of silicon carbide nanotube

2012 ◽  
Vol 61 (23) ◽  
pp. 237301
Author(s):  
Song Jiu-Xu ◽  
Yang Yin-Tang ◽  
Guo Li-Xin ◽  
Wang Ping ◽  
Zhang Zhi-Yong
Keyword(s):  
Silicon Carbide ◽  
Optical Properties ◽  
Electronic Structure ◽  
Silicon Carbide Nanotube ◽  
Antisite Defects

Microwave Irradiation Assisted Synthesis of Silicon Carbide Nanotubes

2016 ◽  
Vol 857 ◽  
pp. 111-115 ◽  
Author(s):  
V.C.S. Tony ◽  
Chun Hong Voon ◽  
Chang Chuan Lee ◽  
Bee Ying Lim ◽  
W. Rahman ◽  
...  
Keyword(s):  
Silicon Carbide ◽  
Carbon Nanotube ◽  
Microwave Irradiation ◽  
Microwave Heating ◽  
High Energy ◽  
Silica Sand ◽  
X Ray ◽  
Silicon Carbide Nanotubes ◽  
Silicon Carbide Nanotube ◽  
Conventional Methods

Conventional methods for the synthesis of silicon carbide were well studied and these methods included carbothermal reduction, mechanical milling, sol-gel process and others. However, conventional methods have limitations such as high energy consumption, presence of impurities and long reaction times. In this paper, microwave heating was applied for the first time for the synthesis of silicon carbide nanotube owing to the advantages of microwave heating such as shorter reaction time, uniform heat distribution and low cost. Mixture of silicon dioxide and carbon nanotube in the ratio of 1:3 as suggested by previous study were mixed in ultrasonic bath using ethanol as liquid medium for 2 hours and then dried on hot plate to evaporate ethanol. The mixture was then cold pressed into 3mm pellet and placed into an alumina crucible filled with silica sand acts as sand insulator and SiC susceptor. The pellet was heated to 1400°C with heating rate of 30°C/min for 40 minute. X-ray diffraction pattern verified the presence of single β-SiC phase in silicon carbide nanotubes. Meanwhile, scanning electron microscopy revealed that tubular structure of carbon nanotube was retained after microwave irradiation and energy dispersive x-ray spectroscopy shown the silicon carbide nanotube consist of only elemental C and Si and thus indicated that silicon carbide nanotubes were successfully synthesized through microwave irradiation.

GEOMETRICAL CONFIGURATION AND ELECTRONIC STRUCTURE OF C60 FULLERENE MOLECULE UNDER EXTERNAL ELECTRIC FIELD

2005 ◽  
Vol 04 (03) ◽  
pp. 389-397 ◽  
Author(s):  
HAIJUN SHEN
Keyword(s):  
Electronic Structure ◽  
Dipole Moment ◽  
Electric Field ◽  
Field Intensity ◽  
Applied Electric Field ◽  
Energy Levels ◽  
Fullerene Molecule ◽  
Orbital Energy ◽  
Geometrical Configuration ◽  
System Energy

By the molecular dynamics/quantum mechanics method (MD/QM method), shape, volume, charge distribution, dipole moment, system energy and molecular orbital energy levels of C 60 fullerene molecule under applied electric field are calculated systematically. The geometrical configuration and electronic structure of the C 60 fullerene at different field intensity are analyzed as well. The results of this paper show that: (1) under applied electric field, C 60 fullerene is polarized, elongated in the direction of the electric field, shortened in the direction perpendicular to the electric field, and swollen in volume. When the field intensity is up to 0.102 a.u, the electric field-induced breaking in the C 60 molecule occurs; (2) with increasing electric field intensity, molecular dipole moment of the C 60 fullerene increases, and system energy, LUMO and HOMO energy levels of the C 60 decrease. However, the energy gap between LUMO and HOMO decreases firstly, and then increases.

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