The effect of PBC on the simulation of nanotubes

Date

2000-05-01

Author

Erkoç, Şakir

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

175
views

0
downloads

The effect of the periodic boundary condition (PBC) on the structure and energetics of nanotubes has been investigated by performing molecular-dynamics computer simulation. Calculations have been realized by using an empirical many-body potential energy function for carbon. A single-wall carbon nanotube has been considered in the simulations. It has been found that the periodic boundary condition has no effect at low temperature (1 K), however, it plays an important role even at intermediate temperature (300 K).

Subject Keywords

Carbon nanotube, Empirical potential, Periodic boundary condition, Molecular-dynamics

URI

https://hdl.handle.net/11511/50445

Journal

INTERNATIONAL JOURNAL OF MODERN PHYSICS C

DOI

https://doi.org/10.1142/s0129183100000456

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Effect of chirality on the stability of carbon nanotubes : Molecular-dynamics simulations Erkoc, S; Malcıoğlu, Osman Barış (2001-07-01) The effect of chirality on the structural stability of single-wall carbon nanotubes have been investigated by performing molecular-dynamics computer simulations. Calculations have been realized by using an empirical many-body potential energy function for carbon. It has been found that carbon nanotube in chiral structure is more stable under heat treatment relative to zigzag and armchair models. The diameter of the tubes is slightly enlarged under heat treatment.
Structural stability of carbon nanocapsules: Molecular-dynamics simulations Malcıoğlu, Osman Barış; Yilmaz, A; Erkoc, S (2003-09-12) Structural stability of empty and endohedrally doped carbon nanocapsules have been investigated by performing molecular-dynamics computer simulations. Calculations have been realized by using an empirical many-body potential energy function for carbon. It has been found that empty carbon nanocapsules are relatively more stable with respect to endohedrally doped ones against heat treatment.
Stability of carbon nanotori Yazgan, E; Tasci, E; Malcıoğlu, Osman Barış; Erkoç, Şakir (2003-09-12) The structural stability of carbon nanotori have been investigated by performing molecular--dynamics simulations. The systems considered are C-170, C-360, C-520, and C-750 tori, which have been constructed using an algorithm developed in our laboratory based on Fonseca's idea. Calculations have been realized by using an empirical many-body potential energy function for carbon.
Molecular-dynamics simulation of radiation damage on copper clusters Erkoç, Şakir (2000-07-01) The effect of radiation damage on copper clusters has been investigated by performing molecular-dynamics simulation using empirical potential energy function for interaction between copper atoms. The external radiation is modeled by giving extra kinetic energy in the range of 5- 50 eV to initially chosen atom in the cluster. It has been found that the atom having extra kinetic energy dissociates independently from the amount of given energy in the studied range.
Simulation of carbon nanotube junction formations Tasci, E; Malcıoğlu, Osman Barış; Erkoc, S (2003-09-12) In this work we have examined the possible formation of a junction between two identical C(10,0) carbon nanotubes. One of the tubes was rotated 90 degrees with respect to the other. Simulation have been performed by means of a molecular-dynamics technique at 1K. For this purpose, we have introduced two stiff layers of graphite positioned above and below the nanotubes. By moving these layers we have created an effective force pushing the tubes closer to each other. In this simulation we have used a semi-empi...

Citation Formats

Ş. Erkoç, “The effect of PBC on the simulation of nanotubes,” INTERNATIONAL JOURNAL OF MODERN PHYSICS C, pp. 547–551, 2000, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/50445.