Web Release Date: July 11,
Electric Dipoles and Susceptibilities of Alkali Clusters/Fullerene Complexes: Experiments
and Simulations
Université Lyon 1, CNRS, LASIM UMR 5579, bât. A. Kastler, 43 Bd du 11 Novembre 1918, F69622 Villeurbanne Cedex, France
Laboratoire de Chimie et Physique Quantiques, IRSAMC, Université Paul Sabatier Toulouse 3, 118 Route de Narbonne, F31062 Toulouse, France
Received: February 9, 2007
In Final Form: May 28, 2007
Abstract:
Using a combination of deflection experiments and atomistic modeling, we investigate the structural and
electrostatic properties of lithium and sodium clusters on a C60 molecule. The electric susceptibilities 
are
measured for LinC60 and NanC60 clusters containing up to n = 20 alkali atoms. The electric dipole moments
are inferred from these data through the use of the Langevin formula. We also parametrize a many-body
force field for this problem, extending a previous work by Roques and co-workers (Phys. Rev. B 2003, 68,
205412) and investigate the most stable structures and finite temperature effects on the experimental observables.
The two alkalis show similar behavior and coat the fullerene at low coverage, then form a clear segregated
droplet above eight atoms. However, while the sodium droplet grows monotonically above this cross-over
size, we find evidence that a second structural transition takes place in lithium-coated C60, possibly indicating
a momentary resurgence of homogeneous coating.
Download the full text: PDF | HTML
