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Computer Simulations study of solid C60 doped by hydrogen cyanide molecules

Sebastian Pałucha ,  Paweł Brol ,  Zygmunt Gburski 

University of Silesia, Institute of Physics, Uniwersytecka 4, Katowice 40-007, Poland


Using spherical averaged Girifalco potential model of interacting fullerenes C60, we have simulated (MD method) the relaxation processes of hydrogen cyanide molecule embedded in fullerene host. The dynamics of molecules in the system has been studied by inspecting the calculated dipolar absorption spectrum and Arrhenius like plot. Moreover, the translational and rotational correlation functions of HCN in fullerene environments have been calculated and interpreted in terms of phenomenological model.


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Presentation: poster at E-MRS Fall Meeting 2004, Symposium H, by Paweł Brol
See On-line Journal of E-MRS Fall Meeting 2004

Submitted: 2004-04-30 14:18
Revised:   2009-06-08 12:55