By Sadegh Imani Yengejeh, Seyedeh Alieh Kazemi, Andreas Öchsner

ISBN-10: 3319149857

ISBN-13: 9783319149851

ISBN-10: 3319149865

ISBN-13: 9783319149868

This quantity offers a finished method for categorizing carbon nanotubes and their variations by way of nano sheets, nanotubes, microscopic and atomic ameliorations. additionally, the fabric and geometric homes of those nano-configurations are addressed. finally, it introduces a few universal software program applications for geometry iteration and several other advertisement finite aspect programs.

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Extra resources for A Primer on the Geometry of Carbon Nanotubes and Their Modifications

Example text

The bending angle of this hybrid is 12° [56]. 11 illustrates the model of (8,0)-(7,1) hetero-junction CNT. 12, this specific type of hybrid is constructed with a pair of pentagon and heptagon defects. This system, which connects two quasi-metallic zigzag tubules, has been considered for tunneling conductance calculations [57]. 10 Pentagon and heptagon pair defects of a (6,6)-(10,0) hetero-junction CNT (11,0)-(12,0) This hetero-junction is a semiconductor-metal hybrid. Two junctions with parallel (or zigzag) orientation are connected with a pair of edge-sharing pentagon and heptagon oriented parallel to the tubule axis.

This steric potential energy is in general the sum of contributions from bond stretch interaction, bond angle bending, dihedral angle torsion, improper (out of plane) torsion, and a non-bonded van der © The Author(s) 2015 S. 2. Li and Chou [20] applied the ­harmonic approximation and used further simplification to derive the energy expressions. 2. 2 Equivalence of molecular mechanics and structural mechanics for covalent and noncovalent interactions between carbon atoms. Molecular mechanics model (left) and structural mechanics model (right) for elongation, bending and torsion were obtained as a function of three force field constants (available in literature) for stretching, bond angle bending and torsional resistance [48].

5 Twisting CNTs might be deformed by a twisting angle in reality. This particular modification affects the mechanical properties of CNTs [59]. 18 illustrates the configuration of CNTs which were simulated from straight model to twisted CNT with a 10° twisting angle. 19. 20. g. Si-doping, carbon vacancy and perturbation, which might impure the structure of perfect CNTs. 1 Doping This random imperfection corresponds to the case where a finite number of c­ arbon atoms were replaced by silicon, nitrogen, boron, etc.

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A Primer on the Geometry of Carbon Nanotubes and Their Modifications by Sadegh Imani Yengejeh, Seyedeh Alieh Kazemi, Andreas Öchsner

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