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Computer simulation study of solid C-60 doped by hydrogen cyanide molecules

Pałucha S., Brol P., Gburski Z.

Materials Science Poland

2005

Vol. 23, No. 2

491--499

Using the spherically averaged Girifalco potential model of interacting C-60 fullerenes, the relaxation processes of hydrogen cyanide molecules embedded in a fullerene host has been simulated by the molecular dynamics method. The dynamics of molecules in the system has been studied by inspecting the calculated dipolar absorption spectrum and Arrheniu-like plot. Moreover, the translational and rotational correlation functions of HCN in fullerene environments have been calculated. Comparison with the bulk HCN systems at several temperatures was made.