cif2tube – Algorithm for constructing nanotube and nanoscroll models from crystallographic information files

Wang, Tung‐ping; Kang, Dun‐Yen

doi:10.1016/j.jtice.2016.08.030

Cited by 2 publications

(1 citation statement)

References 116 publications

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“…43 However, DFT-based static calculations were also performed to study the structural and electronic properties of imogolite-like single-wall nanotubes. 44 First, we optimized bulk imogolite with the chemical composition of (HO) 3 Al 2 O 3 SiOH, comprising a "tetrahedral" Si sheet and an "octahedral" Al sheet, 45 the results of which are shown in Figure S2b. The resulting optimized unit cell of the bulk imogolite was characterized by using the following lattice parameters: a = 8.339 Å, b = 5.013 Å, c = 8.594 Å, α = 88.80°, β = 90.00°, and γ = 90.00°(Table S1).…”

Section: Experimental and Computational Sectionsmentioning

confidence: 99%

Transparent Conductive Films Derived from Single-Walled Aluminosilicate Nanotubes

Hsu

Ibrahim

Lin

et al. 2019

ACS Appl. Nano Mater.

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This study reports on an approach to enhancing the performance of silver nanowire (AgNW)-based transparent conducive films (TCFs) via introducing an emerging class of nanotubes, aluminosilicate nanotubes (AlSiNTs), which can reduce silver ions to form silver nanoparticles (AgNPs). This reaction was performed in a suspension of AlSiNTs and AgNO3(aq) under ambient conditions, i.e., without the need for additional reducing agents. The results of material characterization suggest that the AlSiNTs collapse after the formation of AgNPs. Computation based on density functional theory (DFT) was used to gain insight into the reducing capability of AlSiNTs. The computational results suggest that octahedral aluminum plays a key role in the transfer of charge from AlSiNTs to the adsorbed silver ions. A solution of AlSiNT–AgNP was mixed with a commercial AgNW suspension and deposited on a flexible PET substrate to form TCFs. The addition of AlSiNT–AgNP was shown to improve the connectivity of AgNWs and thus enhance the overall transparency as well as the conductivity of the TCFs. In fact, the TCFs proposed in this work outperform most existing metal oxide- or AgNW-based TCFs.

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Section: Experimental and Computational Sectionsmentioning

confidence: 99%

Transparent Conductive Films Derived from Single-Walled Aluminosilicate Nanotubes

Hsu

Ibrahim

Lin

et al. 2019

ACS Appl. Nano Mater.

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Exploring the Electronic and Mechanical Properties of TPDH Nanotube: Insights from Ab Initio and Classical Molecular Dynamics Simulations

Gomez Quispe,

Galvao,

Autreto

2024

ACS Omega

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Tetra−Penta−Deca−Hexa graphene (TPDH) is a new two-dimensional (2D) carbon allotrope with attractive electronic and mechanical properties. It is composed of tetragonal, pentagonal, decagonal and hexagonal carbon rings. When TPDH graphene is sliced into quasi-one-dimensional (1D) structures such as nanoribbons, it exhibits a range of behaviors, from semimetallic to semiconducting. An alternative approach to achieving these desirable electronic properties (electronic confinement and nonzero electronic band gap) is the creation of nanotubes (TPDH-NTs). In the present work, we carried out a comprehensive study of TPDH-NTs combining Density Functional Theory (DFT) and classical reactive Molecular Dynamics (MD). Our results show structural stability and a chiral dependence on the mechanical properties. Similarly to standard carbon nanotubes, TPDH-NT can be metallic or semiconductor. MD results show Young's modulus values exceeding 700 GPa, except for nanotubes with very small radii. However, certain chiral TPDH-NTs (n, m) display values both below and above 700 GPa, particularly for those with small radii. Analysis of the evolution of von Mises stress and the distribution of C−C bond angles and lengths throughout the stress−strain process indicates the important role of tetragonal, pentagonal, and hexagonal rings for the mechanical response of TPDH-NTs. Tetragonal and pentagonal rings provide a rigid mechanical framework for TPDH-NTs (n, 0), whereas pentagonal and hexagonal rings provide TPDH-NTs (0, n) with greater flexibility.

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cif2tube – Algorithm for constructing nanotube and nanoscroll models from crystallographic information files

Cited by 2 publications

References 116 publications

Transparent Conductive Films Derived from Single-Walled Aluminosilicate Nanotubes

Transparent Conductive Films Derived from Single-Walled Aluminosilicate Nanotubes

Exploring the Electronic and Mechanical Properties of TPDH Nanotube: Insights from Ab Initio and Classical Molecular Dynamics Simulations

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