Modelling the manipulation of C60 on the Si001 surface performed with NC-AFM

We present a theoretical model of manipulation of the C(60) molecule on the Si(001) surface with a non-contact atomic force microscope (NC-AFM). The model relies on the lowering of the energy barrier for the C(60) manipulation due to the interaction of the C(60) with an AFM tip and the subsequent thermal movement of the molecule over this barrier. We performed numerical simulations of these energy barriers for a series of tip positions relative to the molecule to show how the barriers change with the tip position. The values of these barriers are then used in kinetic Monte Carlo simulations to estimate the probability of the C(60) movement for different tip positions and temperatures. Virtual atomic force microscope simulations, which include the kinetic Monte Carlo treatment of the C(60) movement, are then performed to describe in real time the process of movement of the C(60) molecule during an NC-AFM scan. Our results demonstrate that manipulation of the C(60) molecule, which is covalently bound to the surface, is possible with NC-AFM, even though there is no continuous tip-molecule contact, which is known to be a necessary requirement for the C(60) manipulation with scanning tunnelling microscopy. We show that the manipulation event can be identified in real NC-AFM experiments as an abrupt change in the distance of the tip closest approach (topography), and as spikes in the frequency shift and dissipation signals.