Charge Transfer and Chemisorption of Fullerene Molecules on Metal Surfaces: Application to Dynamics of Nanocars Alexey V. Akimov Caitlin Williams Anatoly B. Kolomeisky 10.1021/jp303549u.s001 https://acs.figshare.com/articles/journal_contribution/Charge_Transfer_and_Chemisorption_of_Fullerene_Molecules_on_Metal_Surfaces_Application_to_Dynamics_of_Nanocars/2509861 It is widely believed that the dynamics of surface-bound fullerene molecules is not fully understood because current theoretical analyses do not include charge-transfer phenomena. A new theoretical approach to describe charge transfer and chemisorption processes for fullerenes on gold surfaces has been developed. The method is based on extensive semiempirical calculations that provide a consistent description of charge transfer and adsorption phenomena. Our theoretical approach is applied for analyzing complex dynamics of fullerene-based molecular machines, known as nanocars. It is found that the charge transfer makes the rolling of nanocars' wheels a preferable mode for translational motion because of the complex interactions with the metal surfaces. The physical-chemical aspects of the rolling mechanism are discussed. 2012-06-28 00:00:00 phenomena surface approach charge transfer dynamic fullerene nanocar