Orientation of a benzene molecule inside a carbon nanotube

Tran‐Duc, Thien; Thamwattana, Ngamta; Hill, James M.

doi:10.1007/s10910-011-9809-4

Cited by 14 publications

(20 citation statements)

References 21 publications

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“…Previous reports found that the parallel orientation is more favorable with increasing nanotube diameter . The parallel orientation was the only energy minimum for CNTs with diameters larger than 11.2 Å . Therefore, in this study, only the parallel orientation was considered for the interactions of one benzene molecule with CNTs.…”

Section: Models and Methodsmentioning

confidence: 99%

“…[27,28] The parallel orientation was the only energy minimum for CNTs with diameters larger than 11.2 Å. [30,31] Therefore, in this study, only the parallel orientation was considered for the interactions of one benzene molecule with CNTs. For experiments with multiple benzenes, the molecules were first placed inside the CNTs with a parallel orientation.…”

Section: Models and Methodsmentioning

confidence: 99%

“…For the (9,9)/5Ben, the binding energy is −25.04 kcal/mol, and −26.90 kcal/mol for the (9, 9)/15Ben complex. Figure 5(B) shows the binding energy for the (8,8)/kBen complexes in Figure 4 (27)(28)(29)(30)(31)(32)(33)(34)(35)(36)(37). As the number of benzenes increase, the binding affinity increases in general but the binding energies changed markedly.…”

Section: The Binding Energies Cnt/kben Complexmentioning

confidence: 99%

“…[27][28][29][30][31][32][33][34][35][36][37][38][39][40] shows the top views of the binding structures of (8, 8) CNT with 1-8 benzenes and the side view of(8,8) CNT with 4 or 8 ben-…”

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confidence: 99%

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Endohedral and exohedral complexes of 1‐benzene with carbon nanotubes and high‐density assembly of multiple benzenes inside of a carbon nanotube

Jiang

Wang

2019

Int J of Quantum Chemistry

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The 1‐benzene was put on the inside and surface of various armchair (n, n) (n = 6‐12, 14) and zigzag (n, 0) (n = 10‐17, 20) nanotubes of different diameters. The binding structure, binding energy, and effects on binding energy were analyzed. All interaction structures and the properties of the assembled complexes were investigated via density functional tight‐binding method. Furthermore, we put multiple benzene molecules (2‐18 benzenes) inside the armchair (10, 10), (9, 9), and (8, 8) carbon nanotubes (CNTs) and found that two types of structures were formed for the endohedral complexes of multiple benzenes‐spiral symmetrical polygon and criss‐crossed types, respectively. The detail of the binding energies and structure properties for (10, 10)/kBen (k = 1‐6, 18), (9, 9)/kBen (k = 4, 5, 15), and (8, 8)/kBen (k = 1‐8) were discussed. Furthermore, the HOMOs and LUMOs of the representative complexes were also studied to illustrate the interactions. This article offers a new assembly method to prepare a high density of benzenes inside of CNTs and offers a method for benzene adsorption by CNT.

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Section: Models and Methodsmentioning

confidence: 99%

Section: Models and Methodsmentioning

confidence: 99%

Section: The Binding Energies Cnt/kben Complexmentioning

confidence: 99%

“…[27][28][29][30][31][32][33][34][35][36][37][38][39][40] shows the top views of the binding structures of (8, 8) CNT with 1-8 benzenes and the side view of(8,8) CNT with 4 or 8 ben-…”

mentioning

confidence: 99%

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Endohedral and exohedral complexes of 1‐benzene with carbon nanotubes and high‐density assembly of multiple benzenes inside of a carbon nanotube

Jiang

Wang

2019

Int J of Quantum Chemistry

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“…First we adapt the benzene dimer model developed by Tran-Duc et al [26] for the coronene dimer and show how to scale this result for any circular PAHs. We then derive a model for a single coronene molecule encapsulated within a carbon nanotube by adapting the model for benzene of Tran-Duc et al [27]. Thirdly, we present a combination of these two expressions into a scalable model for a coronene stack of any length within a carbon nanotube.…”

Section: Introductionmentioning

confidence: 99%

Continuum Modelling for Interacting Coronene Molecules with a Carbon Nanotube

et al. 2020

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The production of single dimensional carbon structures has recently been made easier using carbon nanotubes. We consider here encapsulated coronene molecules, which are flat and circular-shaped polycyclic aromatic hydrocarbons, inside carbon nanotubes. Depending on the radius of the nanotube, certain specific configurations of the coronene molecules can be achieved that give rise to the formation of stacked columns or aid in forming nanoribbons. Due to their symmetrical structure, a coronene molecule may be modelled by three inner circular rings of carbon atoms and one outer circular ring of hydrogen atoms, while the carbon nanotube is modelled as a circular tube. Using the continuous model and the Lennard-Jones potential, we are able to analytically formulate an expression for the potential energy for a coronene dimer and coronene inside a carbon nanotube. Subsequently, stacking of coronene molecules inside a nanotube is investigated. We find that the minimum energy tilt angle of coronenes in a stack differs from that of a single coronene within the same nanotube. More specifically, for both (18, 0) and (19, 0) zigzag carbon nanotube, we find that the minimum energy tilt angles of the single coronene case (≈42 ° and ≈20 ° respectively) do not occur in the stack model.

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Orientation of Corannulenes inside Carbon Nanotubes

Thamwattana,

Karton,

Sripaturad

et al. 2023

Advcd Theory and Sims

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Corannulenes have received much interest due to their electronic properties, which differ between the convex and concave surfaces of the molecule. The ability to control the shapes of corannulenes to optimize charge distribution is therefore important for the development of seminconductors and electronic devices. In this paper, the interactions of corannulenes are modeled inside carbon nanotubes of various sizes using the Lennard–Jones potential and a continuum approach. The major contribution of this work is the analytical expressions for the interaction energy, which are obtained as a function of the nanotube's radius, the offset distance of corannulene from the tube's axis and the orientation of corannulene. Minimizing this energy, the range of nanotube's radii that allow the corannulene to adopt lying, tilting and standing configurations both on‐ and off‐axis of the nanotubes is determined. These results are supported by the density functional theory calculations and agree with previously published work using molecular dynamics simulations for corannulenes located on the nanotube's axis.

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Orientation of a benzene molecule inside a carbon nanotube

Cited by 14 publications

References 21 publications

Endohedral and exohedral complexes of 1‐benzene with carbon nanotubes and high‐density assembly of multiple benzenes inside of a carbon nanotube

Endohedral and exohedral complexes of 1‐benzene with carbon nanotubes and high‐density assembly of multiple benzenes inside of a carbon nanotube

Continuum Modelling for Interacting Coronene Molecules with a Carbon Nanotube

Orientation of Corannulenes inside Carbon Nanotubes

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