S Palucha et al 2002 J. Phys.: Condens. Matter 14 1223 doi:10.1088/0953-8984/14/6/309
S Palucha, K Kaczor and Z Gburski
Show affiliationsWe 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 Cv(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.
61.48.-c Structure of fullerenes and related hollow molecular clusters
71.15.Pd Molecular dynamics calculations (Car-Parrinello) and other numerical simulations
Issue 6 (18 February 2002)
Received 27 June 2001, in final form 27 November 2001
Published 1 February 2002
S Palucha et al 2002 J. Phys.: Condens. Matter 14 1223
J P Keating and A I Neishtadt 2008 Nonlinearity 21
T J Nightingale and J Crawford 1991 Metrologia 28 233
Gleb Arutyunov and Sergey Frolov JHEP11(2009)019
O Renner et al 1998 J. Phys. B: At. Mol. Opt. Phys. 31 1379
S Yoshida et al 2005 J. Phys. B: At. Mol. Opt. Phys. 38 S209
Alistair Forbes 2006 Meas. Sci. Technol. 17 553
V V Kozlov 2008 Nonlinearity 21 T149
K Forsberg and A R Massih 2007 Modelling Simul. Mater. Sci. Eng. 15 335
S Bergeler and H Krambeer 2004 Meas. Sci. Technol. 15 1309