The study of structural state of fullerenes C60 in the process of ball-milling treatment by reverse Monte-Carlo method

О. Д. Рудь, І. М. Кір'ян, Р. М. Ніконова, В. І. Ладьянов, А. М. Лахник


The structural changes that occur in fullerenes C60 at mechanical activation processing are studied. Based on model atomic configurations obtained by reverse Monte Carlo method, the quantitative characteristics describing the structure of fullerite C60 in the initial state and after ball-milling are established.
The bond angles distributions for the reconstructed atomic configurations in fullerenes C60 in the initial state and ball-milled ones were calculated. It was shown that it is characterized for the pristine fullerenes C60 by a broad maximum, which decomposes into two components with the positions of ~ 110 and ~ 117°. It stays in place after ball-milling treatment for 1 hour, but a low intensive broad asymmetric maximum with position of ~60° appears, what indicates displacements of carbon atoms from equilibrium positions in the structure of molecules C60. Further increase of milling time results in disappearance of maxima characteristic of structure of the molecule. The distribution takes the form typical for carbon materials in the amorphous state.
Statistical analysis of atomic rings in the structure of ball-milled fullerenes was performed using S. King criterion. The pristine molecule of C60 is characterized by 5- and 6-fold rings. At the initial stage of ball-milling treatment (1-3 hours) the molecules partially decomposes into individual atoms, what results in appear of essential amount of 3-fold rings with simultaneous decrease of the percentage of 5- and 6-fold ones. After 14 hours of the processing, 3-fold rings are dominated in the carbon material produced, what indicates full amorphization of fullerenes C60. Using the method of radial distribution function, it is found that amorphous carbon possesses graphite-like type of short-range order.


fullerenes C60; medium-range order; ball-milling treatment; reverse MonteCarlo


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