Ab initio density functional theory investigation of structural and electronic properties of silicon carbide nanotube bundles

Moradian, Rostam; Behzad, Somayeh; Chegel, Raad

doi:10.1016/j.physb.2008.05.040

Cited by 31 publications

(11 citation statements)

References 16 publications

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“…We first consider the equilibrium configurations for the (4,4), (5,5), (6,6), (7,7), (8,0), (9,0), and (10,0) series of SiCNTs and compare them with those reported results. ,,,,− …”

Section: Resultsmentioning

confidence: 97%

First-Principles Study of Water Confined in Single-Walled Silicon Carbide Nanotubes

et al. 2011

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In the present work, water molecules confined inside single-walled silicon carbide nanotubes (SiCNTs) are studied using density functional theory calculations. A set of periodic boundary condition models are established for segments of single-file water chains, infinite single-file water chains, and infinite multifiled water networks encapsulated within the periodic armchair and zigzag SiCNTs with (5,5), (6,6), (8,0), (9,0), and (10,0) chiralities. Two hybrid density functionals with and without dispersion correction, ωB97XD and B3LYP, respectively, are employed in all calculations for structure, interaction energy, and charge analysis. Although the silicon carbide surface is essentially hydrophilic, water molecules within SiCNTs have structures and properties that resemble those in the hydrophobic single-walled carbon nanotube since both are controlled by the geometry confinement. It is necessary to include dispersion corrections to describe the weak interactions between the water molecules and the SiCNT wall which arise mainly from van der Waals interactions and a slight charge transfer from SiCNT to the enclosed water molecules.

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“…We first consider the equilibrium configurations for the (4,4), (5,5), (6,6), (7,7), (8,0), (9,0), and (10,0) series of SiCNTs and compare them with those reported results. ,,,,− …”

Section: Resultsmentioning

confidence: 97%

First-Principles Study of Water Confined in Single-Walled Silicon Carbide Nanotubes

et al. 2011

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“…The equilibrium inter-tube separation distances determined by total energy optimization are 3.40, 3.48 and 3.51 Å for the zigzag (6, 0), (8, 0) and (9, 0) bundles, respectively and 3.58, 3.54 and 3.53 Å for the armchair (4, 4), (5,5) and (6, 6) bundles, respectively [30]. Here we will focus on the description of the effects of tubetube interaction on the electronic and optical properties of SiCNT bundles.…”

Section: Resultsmentioning

confidence: 98%

Effects of inter-tube coupling on the electro-optical properties of silicon carbide nanotube bundles studied by density functional theory

Behzad

2015

Optical Materials

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“…Many researchers study on CNT to obtain perfect CNTs and widen their application areas: Some of the studies are focused on geometry optimizations of the CNTs (Kanamitsu and Saito, 2002;Kürti et al, 2003;Moradian et al, 2008Moradian et al, , 2009Yagi et al, 2004). Also many of the researchers that study on CNT calculations, incorporate artificial intelligence methods into their works (Abo-Elhadeed, 2012;Akbari et al, 2014;Cheng et al, 2015;Ensafi et al, 2010;Hassanzadeh et al, 2015;Hayati et al, 2010;Rahimi-Nasrabadi et al, 2015;Salehi et al, 2016;Shanbedi et al, 2013).…”

Section: Introductionmentioning

confidence: 99%

Performance Comparison of Anfis, Ann, Svr, Cart and MLR Techniques for Geometry Optimization of Carbon Nanotubes Using Castep

Aci

Acı

Avcı

2018

Turkish Journal of Engineering

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Density Functional Theory (DFT) calculations used in the Carbon Nanotubes (CNT) design take a very long time even in the simulation environment as it is well known in literature. In this study, calculation time of DFT for geometry optimization of CNT is reduced from days to minutes using seven artificial intelligence-based and one statistical-based methods and the results are compared. The best results are achieved from ANFIS and ANN based models and these models can be used instead of CNT simulation software with high accuracy.

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Ab initio density functional theory investigation of structural and electronic properties of silicon carbide nanotube bundles

Cited by 31 publications

References 16 publications

First-Principles Study of Water Confined in Single-Walled Silicon Carbide Nanotubes

First-Principles Study of Water Confined in Single-Walled Silicon Carbide Nanotubes

Effects of inter-tube coupling on the electro-optical properties of silicon carbide nanotube bundles studied by density functional theory

Performance Comparison of Anfis, Ann, Svr, Cart and MLR Techniques for Geometry Optimization of Carbon Nanotubes Using Castep

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