jp303549u_si_001.pdf (103.3 kB)
Charge Transfer and Chemisorption of Fullerene Molecules on Metal Surfaces: Application to Dynamics of Nanocars
journal contribution
posted on 2012-06-28, 00:00 authored by Alexey V. Akimov, Caitlin Williams, Anatoly B. KolomeiskyIt 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.