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Electric dipoles and susceptibilities of alkali clusters/fullerene complexes: Experiments and simulations

Rabilloud, F and Antoine, R and Broyer, M and Compagnon, I and Dugourd, P and Rayane, D and Calvo, F (2007) Electric dipoles and susceptibilities of alkali clusters/fullerene complexes: Experiments and simulations. JOURNAL OF PHYSICAL CHEMISTRY C, 111 (48). pp. 17795-17803.

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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp071126m

Abstract

Using a combination of deflection experiments and atomistic modeling, we investigate the structural and electrostatic properties of lithium and sodium clusters on a C-60 molecule. The electric susceptibilities X are measured for LinC60 and NanC60 clusters containing up to n = 20 alkali atoms. The electric dipole moments mu 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.

Item Type:Article
Subjects:Material Science > Functional and hybrid materials
ID Code:2894
Deposited By:Farnush Anwar
Deposited On:13 Jan 2009 16:41
Last Modified:12 Feb 2009 12:54

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