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Structural, elastic and electronic Properties of isotropic cubic crystals of carbon and silicon nanotubes : Density functional based tight binding calculations.

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Author(s): Andrey N. Enyashin | Alexander L. Ivanovskii

Journal: Carbon : Science and Technology
ISSN 0974-0546

Volume: 1;
Issue: 2;
Start page: 57;
Date: 2008;
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Keywords: Carbon Nanotube | Silicon Nanotube | Cubic Crystals | Densitry Functional Theory

ABSTRACT
Atomic models of cubic crystals (CC) of carbon and graphene-like Si nanotubes are offered and their structural, cohesive, elastic and electronic properties are predicted by means of the DFTB method. Our main findings are that the isotropic crystals of carbon nanotubes adopt a very high elastic modulus B and low compressibility β, namely B = 650 GPa, β = 0.0015 1/GPa. In addition, these crystals preserve the initial conductivity type of their “building blocks”, i.e. isolated carbon and Si nanotubes. This feature may be important for design of materials with the selected conductivity type.
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