THE EFFECT OF PBC ON THE SIMULATION OF NANOTUBES

Şakir Erkoç ()
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Şakir Erkoç: Department of Physics, Middle East Technical University, 06531 Ankara, Turkey

International Journal of Modern Physics C (IJMPC), 2000, vol. 11, issue 03, 547-551

Abstract: 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).

Keywords: Molecular-dynamics; Periodic Boundary Condition; Empirical Potential; Carbon Nanotube; 31.15.Qg; 31.15.Ct; 61.48.+c (search for similar items in EconPapers)
Date: 2000
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DOI: 10.1142/S0129183100000456

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