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In this work, we study the behavioral regularity of fullerene C20 inside the icosahedral outer shell of fullerene C240. The feature of such two-shell fullerenes is that the internal fullerene will move at low temperatures in a certain way: between the potential wells. The aim of this work is to reveal the regularities for motion of small fullerenes in nanospace of large external icosahedral fullerene, including the identification of the spatial configuration for a multi-well potential of interaction between two objects and prediction of possible movement for the internal object between potential wells. For the fullerene C20 it was found twenty potential wells in the direction of the fifth order axes for icosahedron of fullerene C240 cage, thirty towards in the direction of the middle of the ribs and twenty potential wells towards centers of the faces of the icosahedron. The prediction of possible moving for the internal object between potential wells and the regularities of this movement were made based on the relief analysis of the interaction energy surface of fullerenes. The numerical simulation of C20 motion in the field of C240 was carried out to test the prediction of movement. As results of the experiment, it was found that the fullerene C20 is easy to jump between the potential wells even at low temperatures up to 300K. Molecular dynamics simulations confirmed our conclusions about regularities of C20 movement between potential wells. Thus, one can conclude that the analysis of the topology of the energy surface of van der Waals interaction between the components of nanoparticles gives a true predictive picture of the regularities of the internal molecule behavior. Probably, the phenomenon of fullerene C20 movement in a cell of another fullerene can be used in modern technologies, such as determining a local temperature by increase of jumping velocity.
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