Electric field dependence of the properties of simulated fullerene—cyanoadamantane system

We have used the molecular dynamics method (MD) to simulate the relaxation processes of cyanoadamantane (C10H15CN) molecules in fullerene C60 environment for several values of an external electric field 100 4 106 [norm.]. The dynamics of molecules in the system have been studied by inspecting the plots of the translational CnðtÞ and angular CvðtÞ velocity autocorrelation functions as well as their Fourier transforms. Rotational motion of the cyanoadamantane molecules is discussed in terms of the single Cm(t) and total CM(t) dipole relaxation functions and the electric field dependences of corresponding relaxation times. The radial distribution function gðrÞ have been observed and analyzed. We have found phase with strong alignment of cyanoadamantane induced by the external electric field which is manifested by high values of P2 order parameter. q 2004 Elsevier B.V. All rights reserved.