Vibrational and dynamic analysis of C60 and C30 fullerenes using FEM

Lee, J.H.; Lee, B.S.; Au, Ftk; Zhang, J.; Zeng, Y.

doi:10.1016/j.commatsci.2012.01.019

Cited by 36 publications

(12 citation statements)

References 41 publications

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“…Yang et al [22] have developed a non-uniform rational B-spline (NURBS) surface approach for van der Waals force computation. In a system of two carbon atom spherical particles 1 and 2 of radii r 1 and r 2 [23] with a separation of d, the non-retarded van der Waals force between two spheres is provided by Chen et al [15]:…”

Section: Simulation Of Molecular Bonds By Vdwmentioning

confidence: 99%

“…If the element required only one mass input, it was assumed to act in all appropriate coordinate directions. The mass element had no effect on the static analysis solution unless acceleration or rotation was present [23]. Five-layer graphene was modeled with 0.35nm spacing from single-layer graphene along the z-direction.…”

Section: Implementation Of the Finite Element Modelmentioning

confidence: 99%

“…For the most basic problem involving a linear elastic material that obeys Hooke's Law, the matrix equations were designed in the form of a dynamic three-dimensional spring mass system. The generalized equation of motion is given as follows [23]:…”

Section: Vibrational Analysis Using Ansysmentioning

confidence: 99%

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Graphene in Edge-Carboxylated Graphite by Ball Milling and Analyses Using Finite Element Method

Lee

Shim

Lee³

2013

IJMSA

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Edge-carboxylated graphite (ECG) was produced by grinding pristine graphite in a planetary ball-mill machine. Transmission electron microscope was used to confirm the layers of graphene in ECG. The elemental analyses showed that the oxygen contents are different between ECG samples. The vibrational analysis of single-and five-layered graphene was conducted using finite element method within ANSYS. The vibrational behaviors of cantilevered and fixed graphene with one or five layers were modeled using three-dimensional elastic beams of carbon bonds and point masses. The dynamic analysis was conducted using nonlinear elastic elements within LS-DYNA. The natural frequencies, strain and kinetic energy of the beam elements were calculated considering the van der Waals forces between the carbon atoms in the hexagonal lattice. The natural frequencies, strain and kinetic energy of the graphene sheets were estimated based on the geometrical type and the layered sheets with boundary conditions. In the dynamic analysis, the change in displacement over time appears larger along the x-and y-axes than along the z-axis, and the value of the displacement vector sum appears larger in the five-layer graphene than in the single-layer graphene.

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Section: Simulation Of Molecular Bonds By Vdwmentioning

confidence: 99%

Section: Implementation Of the Finite Element Modelmentioning

confidence: 99%

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Graphene in Edge-Carboxylated Graphite by Ball Milling and Analyses Using Finite Element Method

Lee

Shim

Lee³

2013

IJMSA

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“…Also, when C 60 react with another molecule, its natural frequencies and mode shapes play a very important role. In this regard, some papers have been published in which they identify the natural frequencies and the mode shapes of the C 60 molecule in various ways, such as Raman and IR spectroscopy [22,23], quantum mechanics [24][25][26], continuum mechanics [27,28], Molecular Dynamics (MD) simulations [29][30][31], finite element method [32][33][34][35], and so on.…”

Section: Introductionmentioning

confidence: 99%

Vibrational Analysis of Fullerene Hydrides Using AIREBO Potential

Golzari

Nejat

2019

Scientia Iranica

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In this paper, the vibrational properties of fullerene hydrides with the chemical formula C 60 H 2n are investigated using a method based on the potential energy of the molecule. The potential used in this methodology is AIREBO (Adaptive Intermolecular Reactive Empirical Bond Order). Using this interatomic potential, some of the most important frequencies of the fullerene hydrides, such as the breathing mode frequency, were calculated and then analyzed. It was observed that in addition to the number of hydrogen atoms in the structure, their position on the C 60 cage has a significant effect on the natural frequency corresponding to a particular mode shape. The results obtained by this method have been compared and validated with quantum mechanics and experimental observations. The simulations results demonstrate that the proposed method is capable of calculating the vibrational properties of fullerene hydrides with high precision and low computational cost.

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“…It is noteworthy that exploring fullerene-like structures has become one of the most important topics in nanotechnology because of their important applications in electronic devices, imaging materials, magnetic recording and environmental processes [7][8][9][10]. Usually, the richness of stable local minima that characterizes the potential energy surface of clusters makes any computational study a challenging task.…”

Section: Introductionmentioning

confidence: 99%

A theoretical study on pristine and doped germanium carbide nanoclusters

Shakerzadeh

2014

J Mater Sci: Mater Electron

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The influence of carbon and silicon atoms doping on the structural and electronic properties of the (GeC) 12 nanocluster is investigated through density functional theory calculations. Moreover the structural and electronic responses of both pristine and doped (GeC) 12 nanoclusters are scrutinized under the electric fields with strengths of 0-100 9 10 -4 a.u. The variations of energy gap and electrophilicity index by increasing the electric field strength are also investigated. It is shown that the considered clusters are nearly insensitive to the applied electric field and they are stable molecules over the entire range of the applied external electric fields. Therefore it seems that the considered nanoclusters could be promising candidates for nanoelectronic applications.

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Vibrational and dynamic analysis of C60 and C30 fullerenes using FEM

Cited by 36 publications

References 41 publications

Graphene in Edge-Carboxylated Graphite by Ball Milling and Analyses Using Finite Element Method

Graphene in Edge-Carboxylated Graphite by Ball Milling and Analyses Using Finite Element Method

Vibrational Analysis of Fullerene Hydrides Using AIREBO Potential

A theoretical study on pristine and doped germanium carbide nanoclusters

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