Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
115 (2001), S. 3308-3314
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
We study the nucleation of carbon nanotubes based on the hypothesis that a cylindrical seed can be formed by the spontaneous rolling of a small graphite fragment under thermal fluctuations. We calculate the vibrational spectra of fragments of different sizes by means of a tight-binding model, and compare the spectra to that of an infinite graphite sheet, as a function of temperature. The spectra of finite-size fragments contain an increasing density of low-frequency, large amplitude modes with increasing temperature; it is shown that such modes tend to fold over the fragment into a cylindrical shape. Finally, direct tight-binding molecular-dynamics simulations of the high-temperature fluctuation of parallel graphite fragments demonstrate that nanotube seeds closed at one end can spontaneously form. © 2001 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.1387448
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