A molecular dynamics study of a fullerene-cyanoadamantane mixture

Authors: Palucha S.; Kaczor K.; Gburski Z.

Source: Journal of Physics: Condensed Matter, Volume 14, Number 6, 2002 , pp. 1223-1230(8)

Publisher: Institute of Physics Publishing

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Abstract:

We use a molecular dynamics method to simulate the relaxation processes of cyanoadamantane molecules in a fullerene environment, for two densities and several temperatures (over the range 400-2000 K). The interactions between the C60molecules were modelled using the approach proposed by Girifalco. Cyanoadamantane molecules were represented by a rigid three-site model. The dynamics of molecules in the system have been studied by inspecting the plots of the translational Cv(t) and angular C(t) velocity autocorrelation functions, their Fourier transforms, and the temperature dependences of the corresponding diffusion coefficients. We have found two kinds of rotational dynamics of the cyanoadamantane molecule in the solid phase of the mixture studied.

Language: English

Document Type: Miscellaneous

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