• EDISON SW 활용 경진대회 논문집
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• 제2회(2013년)
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• pp.214-216
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• 2013

The atomic and electronic properties of molybdenum disurfide ($MoS_2$) nanostructures are investigated through density functional theory (DFT) calculations. We find that the band gap is indirect (about 1.79 eV) and direct (about 1.84 eV) in GGA for 2-dimensional $MoS_2$ in our calculations. On the other hand, 1-dimensional armchair nanoribbons have semiconductor properties (band gap is about 0.11~0.28 eV), while 1-dimensional zigzag nanoribbons are metallic.

• Advances in nano research
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• 제9권3호
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• pp.157-172
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• 2020

The aim of this present research is the effect of the higher-order terms of the governing equation on the forced longitudinal vibration of a nanorod model and making comparisons of the results with classical nonlocal elasticity theory. For this purpose, the free axial vibration along with forced one under the two various linear and harmonic axial concentrated forces in zigzag Single-Walled Carbon Nanotube (SWCNT) are analyzed dynamically. Three various theories containing the classical theory, which is called Eringen's nonlocal elasticity, along with Rayleigh and Bishop theories (higher-order theories) are established to justify the nonlocal behavior of constitutive relations. The governing equation and the related boundary conditions are derived from Hamilton's principle. The assumed modes method is adopted to solve the equation of motion. For the free axial vibration, the natural frequencies are calculated for the various values of the nonlocal parameter only based on Eringen's theory. The effects of the nonlocal parameter, thickness, length, and ratio of the excitation frequency to the natural frequency over time in dimensional and non-dimensional axial displacements are investigated for the first time.

• Bulletin of the Korean Chemical Society
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• 제33권10호
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• pp.3285-3292
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• 2012

The interaction of thiazole drug with (6,0) zigzag single-walled boron nitride nanotube of finite length in gas and solvent phases was studied by means of density functional theory (DFT) calculations. In both phases, the binding energy is negative and presenting characterizes an exothermic process. Also, the binding energy in solvent phase is more than that the gas phase. Binding energy corresponding to adsorption of thiazole on the BNNT model in the gas and solvent phases was calculated to be -0.34 and -0.56 eV, and about 0.04 and 0.06 electrons is transferred from the thiazole to the nanotube in the phases. The significantly changes in binding energies and energy gap values by the thiazole adsorption, shows the high sensitivity of the electronic properties of BNNT towards the adsorption of the thiazole molecule. Frontier molecular orbital theory (FMO) and structural analyses show that the low energy level of LUMO, electron density, and length of the surrounding bonds of adsorbing atoms help to the thiazole adsorption on the nanotube. Decrease in global hardness, energy gap and ionization potential is due to the adsorption of the thiazole, and consequently, in the both phases, stability of the thiazole-attached (6,0) BNNT model is decreased and its reactivity increased. Presence of polar solvent increases the electron donor of the thiazole and the electrophilicity of the complex. This study may provide new insight to the development of functionalized boron nitride nanotubes as drug delivery systems for virtual applications.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2014년도 제46회 동계 정기학술대회 초록집
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• pp.185.2-185.2
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• 2014

We have studied the atomic and electronic structure of graphene nanoribbons (GNRs) on a hexagonal boron nitride (h-BN) sheet with intercalated atoms using first-principles calculations. The h-BN sheet is an insulator with the band gap about 6 eV and then it may a good candidate as a supporting dielectric substrate for graphene-based nanodevices. Especially, the h-BN sheet has the similar bond structure as graphene with a slightly longer lattice constant. For the computation, we use the Vienna ab initio simulation package (VASP). The generalized gradient approximation (GGA) in the form of the PBE-type parameterization is employed. The ions are described via the projector augmented wave potentials, and the cutoff energy for the plane-wave basis is set to 400 eV. To include weak van der Waals (vdW) interactions, we adopt the Grimme's DFT-D2 vdW correction based on a semi-empirical GGA-type theory. Our calculations reveal that the localized states appear at the zigzag edge of the GNR on the h-BN sheet due to the flat band of the zigzag edge at the Fermi level and the localized states rapidly decay into the bulk. The open-edged graphene with a large corrugation allows some space between graphene and h-BN sheet. Therefore, atoms or molecules can be intercalated between them. We have considered various types of atoms for intercalation. The atoms are initially placed at the edge of the GNR or inserted in between GNR and h-BN sheet to find the effect of intercalated atoms on the atomic and electronic structure of graphene. We find that the impurity atoms at the edge of GNR are more stable than in between GNR and h-BN sheet for all cases considered. The nickel atom has the lowest energy difference of ~0.2 eV, which means that it is relatively easy to intercalate the Ni atom in this structure. Finally, the magnetic properties of intercalated atoms between GNR and h-BN sheet are investigated.

• Structural Engineering and Mechanics
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• 제14권3호
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• pp.245-262
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• 2002

The free vibration analysis of stiffened laminated composite plates has been performed using the layered (zigzag) finite element method based on the first order shear deformation theory. The layers of the laminated plate is modeled using nine-node isoparametric degenerated flat shell element. The stiffeners are modeled as three-node isoparametric beam elements based on Timoshenko beam theory. Bilinear in-plane displacement constraints are used to maintain the inter-layer continuity. A special lumping technique is used in deriving the lumped mass matrices. The natural frequencies are extracted using the subspace iteration method. Numerical results are presented for unstiffened laminated plates, stiffened isotropic plates, stiffened symmetric angle-ply laminates, stiffened skew-symmetric angle-ply laminates and stiffened skew-symmetric cross-ply laminates. The effects of fiber orientations (ply angles), number of layers, stiffener depths and degrees of orthotropy are examined.

• Structural Engineering and Mechanics
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• 제65권3호
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• pp.335-342
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• 2018

The transverse free vibration of chiral double-walled carbon nanotube (DWCNTs) embedded in elastic medium is modeled by the non-local elasticity theory and Euler Bernoulli beam model. The governing equations are derived and the solutions of frequency are obtained. According to this study, the vibrational mode number, the small-scale coefficient, the Winkler parameter and chirality of double-walled carbon nanotube on the frequency ratio (xN) of the (DWCNTs) are studied and discussed. The new features of the vibration behavior of (DWCNTs) embedded in an elastic medium and the present solutions can be used for the static and dynamic analyses of double-walled carbon nanotubes.

• Computers and Concrete
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• 제30권4호
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• pp.269-276
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• 2022

In this paper, frequency vibrations of double-walled carbon nanotubes (CNTs) has been investigated based upon nonlocal elastic theory. The inference of small scale is being perceived by establishing nonlocal Love shell model. The wave propagation approach has been operated to frame the governing equations as eigen value system. An innovational nonlocal model to examine the scale effect on vibrational behavior of armchair, zigzag and chiral of double-walled CNTs. An appropriate selection of material properties and nonlocal parameter has been considered. The influence of dimensionless nonlocal parameter has been studied in detail. The dominance of end condition via nonlocal parameter is explained graphically. The results generated furnish the evidence regarding applicability of nonlocal shell model and also verified by earlier published literature.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 2002년도 하계학술대회 논문집
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• pp.314-317
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• 2002

Since the early work of Tersoff and Hamann on the theory of the scanning tunneling microscope (STM), many theoretical approaches have been developed in order to gain further physical insight into the real space image that this technique provides. In this Paper, the STM image of Carbon nanotubes (CNT's) was calculated through the theoretical study. The optimized structure of CNT's was simulated using Brenner's hydrocarbon potential. The structure of simulation is (5. 5) armchair CNT and (10. 0) zigzag CNT. Also we have used that the extended Huckel tight binding (EHTB) theory already provides a fairly good qualitative description of the main processes that control the final contrast in the STM image. we found that the shape of the calculated images is hardly dependent on the exact electronic charge distribution at the surface. The STM images are not too sensitive to the precise electronic structure but, rather, they reflect its qualitative features. As a result of the simulation, The STM images of CNT's and the electronic density distribution were investigated. It found that the EHTB theory is appropriate for STM image calculation and that the STM images are in agreement with the result of Experiment.

• Advances in nano research
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• 제11권6호
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• pp.607-620
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• 2021

In this paper, the vibrations of boron nitride nanotubes (BNNTs) are investigated by considering the electric field. To consider the size effect at nanoscale dimensions, the surface elasticity theory is exploited. The equations of motion of the BNNTs are obtained by applying Hamilton's principle, and the clamped-guided boundary conditions are also considered. The governing equations and boundary conditions are discretized using the differential quadrature method (DQM), and the natural frequency is obtained by using the eigenvalue problem solution. The results are compared with the molecular dynamic simulation in order to validate the accurate values of the surface effects. In the molecular dynamics (MD) simulation, the potential between boron and nitride atoms is considered as the Tersoff type. The Timoshenko beam model is adopted to model BNNT. The vibrations of two types of zigzag and armchair BNNTs are considered. In the result section, the effects of chirality, surface elasticity modulus, surface residual tension, surface density, electric field, length, and thickness of BNNT on natural frequency are investigated. According to the results, it should be noted that, as an efficient non-classical continuum mechanic approach, the surface elasticity theory can be used in scrutinizing the dynamic behavior of BNNTs.

• 한국기계가공학회지
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• 제21권4호
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• pp.53-59
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• 2022

In this study, an enhanced first-order shear deformation theory is proposed to efficiently and accurately predict the thermo-mechanical-viscoelastic coupled behavior of laminated composite structures. To this end, transverse shearstress and displacement fields are independently assumed, and the strain-energy relationship between these fields issystematically established using the mixed variational theorem (MVT). In MVT, the transverse shear stress fields are obtained from the third-order zigzag model, whereas the displacement fields of the conventional first-order model are considered to amplify the benefits of numerical efficiency. Additionally, a transverse displacement field with a smooth parabolic distribution is introduced to accurately predict the thermal behavior of composite structures. Furthermore, the concept of Laplace transformation is newly employed to simplify the viscoelastic problem, similar to the linear-elastic problem. To demonstrate the performance of the proposed theory, the numerical results obtained herein were compared with those available in the literature.