STRUCTURAL PROPERTIES OF DIAMOND NANORODS: MOLECULAR-DYNAMICS SIMULATIONS

Author:

MALCIOĞLU OSMAN BARIŞ1,ERKOÇ ŞAKIR1

Affiliation:

1. Department of Physics, Middle East Technical University, 06531 Ankara, Turkey

Abstract

The structural properties of carbon nanorods obtained from diamond crystal have been investigated by performing molecular-dynamics computer simulations. Calculations have been realized by using an empirical many-body potential energy function for carbon. Diamond nanorods have been generated from three low-index planes of diamond crystal. It has been found that the average coordination number, cross-section geometry, and surface orientation from which the nanorod is generated play a role in the stability of diamond nanorods under heat treatment. The most stable diamond nanorod has been obtained from the (111) surface.

Publisher

World Scientific Pub Co Pte Lt

Subject

Computational Theory and Mathematics,Computer Science Applications,General Physics and Astronomy,Mathematical Physics,Statistical and Nonlinear Physics

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1. The mechanism of transforming diamond nanowires to carbon nanostructures;Nanotechnology;2013-12-17

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4. Thermal stability of benzorods: Molecular-dynamics simulations;Journal of Molecular Graphics and Modelling;2005-12

5. Thermodynamics of metastable phase nucleation at the nanoscale;Materials Science and Engineering: R: Reports;2005-07

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