STRUCTURAL AND ELECTRONIC PROPERTIES OF CARBON NANOBALLS: C20,C60, ANDC20@C60

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

International Journal of Modern Physics C (IJMPC), 2001, vol. 12, issue 09, 1391-1399

Abstract: The structural stability of carbon nanoballs (fullerenes)C20,C60, and onion typeC20@C60has 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 thatC20is relatively resistive to heat treatment, however, the onion type structure is relatively less strong against heat treatment. The electronic structure of the systems considered has been also studied by performing density functional theory type calculations.

Keywords: Molecular-dynamics; density functional theory; empirical potential; carbon nanoballs; 31.15.Qg; 31.15.Ew; 61.48.+c (search for similar items in EconPapers)
Date: 2001
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DOI: 10.1142/S0129183101002760

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