The effect of PBC on the simulation of nanotubes

Date

2000-05-01

Author

Erkoç, Şakir

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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

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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.