Charge Transfer and Chemisorption of Fullerene Molecules on Metal Surfaces: Application to Dynamics of Nanocars
by Akimov, A. V.; Williams, C.; Kolomeisky, A. B.
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.
- Journal
- Journal of Physical Chemistry C
- Volume
- 116
- Issue
- 25
- Year
- 2012
- Start Page
- 13816-13826
- URL
- https://dx.doi.org/10.1021/jp303549u
- ISBN/ISSN
- 1932-7455; 1932-7447
- DOI
- 10.1021/jp303549u