Moving of fullerene between potential wells in the external icosahedral shell

The results of the theoretical investigation of the behavior of fullerenes C20 and C60 inside the icosahedral external shell on example of carbon nanoclusters, C20@С240 and C60@С540, are presented in this article. The multiwell potential of interaction between fullerenes in investigated nanoclusters is calculated to reveal the regularities of moving for internal fullerene in the field of holding potential of the external shell. The possible variants of fullerenes C20 and C60 moving between the potential wells are predicted on base of topology data of the fullerenes relative positioning in nanoparticle and analysis of relief of the energy surface of interaction between fullerenes. The formulated prediction is confirmed by the data of the numerical experiment. The investigation of two‐shell fullerenes allows to conclude that the light fullerene С20 will probably jump between the potential wells already at small temperatures (139–400 K) if the external shell is slightly bigger. © 2014 Wiley Periodicals, Inc. The behavior of fullerenes C20 and C60 inside the icosahedral external shell in carbon nanoclusters C20@C240 and C60@C540 is investigated. The movement of fullerene C20 between potential wells is predicted based on topology data of the relative positioning of fullerenes in nanoparticles and an analysis of the relief for the interaction energy surface of fullerenes.