• Journal of Electrochemical Science and Technology
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• v.7 no.3
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• pp.185-189
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• 2016

The coupled channel method via the Local Reflection (LORE) matrix is employed to investigate the quantum mechanical behavior of the sticking or adsorption and desorption of hydrogen (H) atom on bilayer graphene via the armchair edge. The sticking and desorption probabilities of H are calculated and are plotted against the initial translational energy of H. The sticking probability plot shows a barrierless reaction indicating that hydrogen is easily adsorbed on the armchair edge of graphene. The desorption probability plot, however, shows that desorption of H from the graphene sheets is an activated process with a barrier height of 4.19 eV suggesting that a strong bond exists between the adsorbed H atom and the edge carbon atom. Thus, temperatures higher than the operating temperatures (300 - 1500 K) of conventional fuel cells are necessary to release the adsorbed H atom from the armchair edge of graphene.

• Coupled systems mechanics
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• v.10 no.1
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• pp.39-60
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• 2021

The present paper is concerned with the study of nonlinear ultrasonic waves in a magneto thermo (MT) elastic armchair single-walled carbon nanotube (ASWCNT) resting on polymer matrix. The analytical formulation is developed based on Eringen's nonlocal elasticity theory to account small scale effect. After developing the formal solution of the mathematical model consisting of partial differential equations, the frequency equations have been analyzed numerically by using the nonlinear foundations supported by Winkler-Pasternak model. The solution is obtained by ultrasonic wave dispersion relations. Parametric work is carried out to scrutinize the influence of the non local scaling, magneto-mechanical loadings, foundation parameters, various boundary condition and length on the dimensionless frequency of nanotube. It is noticed that the boundary conditions, nonlocal parameter, and tube geometrical parameters have significant effects on dimensionless frequency of nano tubes. The results presented in this study can provide mechanism for the study and design of the nano devices like component of nano oscillators, micro wave absorbing, nano-electron technology and nano-electro- magneto-mechanical systems (NEMMS) that make use of the wave propagation properties of armchair single-walled carbon nanotubes embedded on polymer matrix.

• Membrane and Water Treatment
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• v.9 no.1
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• pp.63-68
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• 2018

Molecular dynamics simulations were used to study the removal of Cd(II) as a heavy metal from wastewater using armchair carbon nanotube, boron nitride nanotube and silicon carbide nanotubes under applied electric field. The system contains an aqueous solution of $CdCl_2$ as a heavy metal and a (7,7) nanotube as a nanostructured membrane, embedded in a silicon nitride membrane. An external electric field was applied to the considered system for the removal of $Cd^{2+}$ through nanotubes. The simulation results show that in the same conditions, considered armchair nanotubes were capable to remove $Cd^{2+}$ from wastewater with different ratios. Our results reveal that the removal of heavy metals ions through armchair carbon, boron nitride and silicon carbide nanotubes was attributed to the applied electric field. The selective removal phenomenon is explained with the calculation of potential of mean force. Therefore, the investigated systems can be recommended as a model for the water treatment.

• Steel and Composite Structures
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• v.37 no.5
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• pp.621-632
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• 2020

This research deals with the study of vibrational behavior of armchair and zigzag single-walled carbon nanotubes invoking extended Love shell theory. The effects of different physical and material parameters on the fundamental frequencies are investigated. By using volume fraction for power law index, the fundamental natural frequency spectra for two forms of single-walled carbon nanotubes are calculated. The influence of frequencies against length-to-diameter ratios with varying power law index are investigated in detail for these tubes. To discretize the governing equation in eigen-value form, wave propagation approach is developed. Complex exponential functions have been used and the axial model depends on boundary condition that has been described at the edges of carbon nanotubes to calculate the axial modal dependence. Computer software MATLAB is utilized for the frequencies of single-walled carbon nanotubes and current results shows a good stability with comparison of other studies.

• Advances in concrete construction
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• v.13 no.6
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• pp.451-459
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• 2022

In present study, the nonlocal Flügge shell model based is utilized to investigate the vibration characteristics of armchair and chiral single-walled carbon nanotubes with impact of small-scale effect subjected to two boundary supports. The wave propagation approach is employed to determine eigen frequencies for armchair and chiral tubes. The fundamental frequencies scrutinized with assorted aspect ratios by varying the bending rigidity. The raised in value of nonlocal parameter reduces the corresponding fundamental frequency. It is investigated with higher aspect ratio, the boundary conditions have a momentous influence on vibration of CNT. It is concluded that frequencies would increase by increasing of the bending rigidity. Solutions of the frequency equation have determined by writing in MATLAB coding.

• Proceeding of EDISON Challenge
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• 2015.03a
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• pp.324-329
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• 2015

First-principles investigations on the hybrid one dementional hexagonal hybrboron-nitride nano ribbons (BNNRs) with a armchair graphene nano-ribbons(AGRNRs), are presented. Electronics properties of the mixed armchair BNC nano-ribbon (BNCNRs) structure show control of a band gap on all cases at the special K-point. And we have studied, the band gap is direct in all cases. The band gap of mixed ABNCNRs could be divided into three groups (${\Delta}3p$, ${\Delta}3p+1$ and ${\Delta}3p+2$) and decrease with the increase of the width. Also these results show similar to the AGNRs case. Different from the band gap value ordering of AGNRs (${\Delta}3p+1$ > ${\Delta}3p$ > ${\Delta}3p+2$), the ordering of ABNCNRs is ${\Delta}3p$ > ${\Delta}3p+1$ > ${\Delta}3p+2$. The discrepancy may come from the differences between the edges of AGRNRs and the boundaries of hybrid BNCNRs. In addition, the bandgap of ABNCNRs are much smaller than those of the corresponding AGNRs. Our results show that the origin of band gap for BNCNRs with armchair shaped edges arises from both quantum confinement effect of the edges. These results similar to thecase of AGNRs. These properties of hybrid BN/C nano-ribbon structure may offer suitable bandgap to develop nnanoscale electronics and solar cell beyond individual GNRs and BNNRs.

• Computers and Concrete
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• v.32 no.4
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• pp.365-371
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• 2023

On the basis of Flügge shell theory, the vibrations of single walled carbon nanotubes (SWCNTs) are investigated. The structure of armchair single walled carbon nanotubes are used here. Influences of length-to-diameter ratios and the two boundary conditions on the natural frequencies of armchair SWCNTs are examined. The Rayleigh-Ritz method is employed to determine eigen frequencies for single walled carbon nanotubes. The solution is obtained using the geometric characteristics and boundary conditions for natural frequencies of SWCNTs. The natural frequencies decrease as ratio of length to diameter increase and the effect of frequencies is less significant and more prominent for long tube. To assess the frequency confirmation carried out in this paper are compared with the earlier computations.

• Proceeding of EDISON Challenge
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• 2017.03a
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• pp.376-382
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• 2017

Graphene nanoribbons with zigzag-shaped edge (zGNRs) are predicted to be magnetic insulator at the ground state, attracting significant interest in view of spintronic applications [1]. On the other hand, although they are energetically and thermodynamically more favored than zGNRs [2], graphene nanoribbons with armchair-shaped edge (aGNRs) have been less spotlighted than zGNRs due to the absence of magnetism. Herein, based on the combined density functional theory (DFT) and matrix Green's function (MGF) approach, we consider aGNRs functionalized with various molecular groups, and show that the spin polarizations develop for some of the considered aGNR edge functionalization cases. The origin of the induced magnetism will be discussed within the Lieb's theorem [3]. This work will provide a novel guidance for the development of graphene-based spintronic devices.

• Proceeding of EDISON Challenge
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• 2015.03a
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• pp.388-391
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• 2015

본 연구에서는 탄소로 이루어진 그래핀과 붕소와 질소의 합성물인 h-BN을 적절하게 섞어, 밴드갭(band gap)의 변화를 범밀도함수이론(DFT)을 통하여 설계하려고 한다. 본 연구에서 태양전지의 가장 높은 효율을 가지기 위한 밴드갭 1.2eV 가지는 모델을 설계하려고 한다. Armchair 방향으로 B와 N을 도핑을 하여 width에 따른 Nanorribbons 형태를 만들어 밴드갭(band gap)의 변화를 살펴 볼 것이다. 그래핀과 h-BN을 각각 고정시키며 다른 한쪽의 width를 늘리면서 밴드갭(band gap)의 변화도 살펴 볼 것이다. 그래핀와 h-BN의 비가 5:3일 때 1.14eV로 가장 1.2eV에 비슷하게 나왔고 3:5일 때 1.12eV로 그 다음으로 가장 가까운 결과를 얻을 수 있엇다. 또한 비슷한 밴드갭을 가지더라도 그러한 원자 구조가 얼마나 안정적인지를 알기 위해 cohesive 에너지를 계산 할 것이다. 이러한 결과로 인해 태양에너지 연구에 큰 이바지를 할 수 있다.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.02a
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• pp.344-344
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• 2010

그라핀 나노리본은 독특한 전기적 특성으로 인하여 차세대 나노 소자용 신소재로 주목을 받고 있으며 리본의 폭과 가장자리 구조에 따라 여러 가지 다른 특성을 나타낸다고 알려져 있다. 우리는 Scanning Tunneling Microscopy(STM) 실험을 통하여 기울어진 6H-SiC(0001) 면 위에서 그라핀 나노리본의 성장 가능성을 조사하고 성장된 그라핀 나노구조의 가장자리에서 나타나는 구조에 대하여 연구하였다. 그라핀 성장의 초기 단계에서는 리본 형태의 그라핀 나노 구조를 볼 수 있었으나 그라핀 성장 과정을 거치면서 SiC 기판의 잘 정렬된 계단 구조가 망가져서 그라핀 나노리본 배열의 형성에는 한계가 있음을 확인할 수 있었다. 원자 수준의 STM 이미지를 통해서 그라핀 나노 구조의 가장자리에서 큰 육각형 형태의 양자 간섭 무늬를 관찰하였는데 이러한 형태는 흑연 위의 그라핀 나노 조각에 대한 연구에서 관찰된 것과 동일한 것으로 Armchair 형태의 가장자리 구조의 경우에 형성된다고 알려져 있다.[1] 이로부터 SiC(0001) 표면위에 형성된 그라핀 나노 구조의 경우에도 Armchair 형태의 가장자리 구조가 더 안정적임을 알 수 있었다. 이러한 구조의 국소 전자 구조에 대하여 알아보기 위하여 Scanning Tunneling Spectroscopy 측정도 함께 수행하였다.