A molecular dynamics study of fullerene–carbon monoxide mixture

We use molecular dynamics method to simulate the relaxation processes of carbon monoxide molecules at fullerene environment over a range of temperatures 100–2000 K. The dynamics of molecules in the system has been studied by inspecting the plots of the translational CVðtÞ and angular CvðtÞ velocity autocorrelation functions, their Fourier transforms, and the temperature dependences of the corresponding diffusion coefficients. Moreover, we calculate van Hove correlation function, both self and distinct part. We have found two kinds of rotational dynamics of carbon oxide molecules in the solid phase of the mixture studied. q 2004 Elsevier B.V. All rights reserved.