A molecular dynamics study of a fullerene-cyanoadamantane mixture

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 C60 molecules 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 Cν(t) and angular Cω(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. (author)