First Principles Modelling of Scroll-to-Nanotube Defect: Screw-Type Dislocation

I. Suarez-Martinez; G. Savini; M.I. Heggie

doi:10.4028/www.scientific.net/MSF.527-529.1583

Paper Titles

GaN Resistive Gas Sensors for Hydrogen Detection
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Atomic Layer Epitaxy of (Si_1-xC_1-y)Ge_x+y Layers on 4H-SiC
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Effect of the Crystallization Conditions on the Epitaxial Relationship of Si Deposited on 3C-SiC(100)
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Optical Characterization of ZnO Materials Grown by Modified Melt Growth Technique
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The Properties of n-ZnO/p-SiC Heterojunctions and their Potential Applications for Devices
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Role of Oxygen in Growth of Carbon Nanotubes on SiC
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Structural and Electrical Characteristics of Carbon Nanotubes Formed on Silicon Carbide Substrates by Surface Decomposition
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First Principles Modelling of Scroll-to-Nanotube Defect: Screw-Type Dislocation
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SNOM Investigation of Surface Morphology Changes during Cr/Au Contact Fabrication on Single-Crystal CVD Diamond
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HomeMaterials Science ForumMaterials Science Forum Vols. 527-529First Principles Modelling of Scroll-to-Nanotube...

First Principles Modelling of Scroll-to-Nanotube Defect: Screw-Type Dislocation

Abstract:

Carbon nanotubes present interesting potential applications especially in nanoelectronics. Their electrical properties are known to be a function of their chirality. It happens that 1/3 of CNs are metallic and 2/3 are semiconductors. Narrow nanotubes are expected to be wide-band gap semiconductors. Several experimental results have shown that the thickness of a multi-wall nanotube along the axis can change, while the interlayer spacing remains fairly constant. These observations suggest the coexistence in the same tube of a scroll structure and a multi-wall nested tube. We explain this defect as a screw dislocation which by gliding transforms between these two forms. In this paper, we present a density functional theory study of the structure and energetics of screw dislocations in AA and ABC graphite, and we discuss their role in the scroll-to-nanotube transformation in multi-wall nanotubes.